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Merck KGaA, Darmstadt, Germany to deploy Insilico Medicine’s Chemistry42 AI platform for generative chemistry

Since the publication of Ian Goodfellow’s original paper on generative adversarial networks (GANs) in 2014, Insilico Medicine has been developing generative chemistry and generative biology algorithms. In 2016, Insilico Medicine published the first peer-reviewed publication describing the application of GANs to small molecule discovery in oncology. Between 2016 and 2020 Insilico Medicine authored over 40 papers and has been granted several patents in this field. Insilico Medicine has conducted several proof of concept validation experiments that demonstrate that generative models can successfully identify novel targets, and design molecules with desired properties that can be synthesized and tested in vitro and in vivo

Chemistry42™ is a core part of Insilico’s Pharma.ai drug discovery suite. It is a flexible, user-friendly software platform that bridges artificial intelligence (AI) and machine learning methods with domain expertise in the fields of medicinal and computational chemistry, for the design of novel small molecules with desirable physicochemical properties. The platform is a scalable distributed web application, capable of running multiple tasks in parallel in a matter of hours. Container orchestration and workflow management allow for predictable hardware-agnostic resource allocation, and for the implementation on either cloud or local HPC infrastructures.

We are very happy to have Merck KGaA, Darmstadt, Germany sign on as our very first launch partner as they have substantial experience in the field of AI-powered drug discovery internally and built a world-class computing infrastructure,” said Alex Zhavoronkov, PhD, founder, and CEO, Insilico Medicine.

“Chemistry42 v1.0 is the result of years of comprehensive research in generative chemistry, close collaboration between computational and medicinal chemistry scientists, and best high-performance computing engineering practices. We are excited to work closely with Merck KGaA, Darmstadt, Germany and look forward to demonstrating the impact of our collaboration on their drug discovery programs,” said Alex Zhebrak, PhD, CTO of Insilico Medicine.

“We’re excited to continue to deploy the latest tools in AI,” said Joern-Peter Halle, Global Head of Research for the Healthcare business sector of Merck KGaA, Darmstadt, Germany. “AI has the potential to transform the drug discovery process and Insilico Medicine is at the forefront of exciting AI techniques, such as this generative chemistry AI platform.”

About Merck KGaA, Darmstadt, Germany

Merck KGaA, Darmstadt, Germany, a leading science and technology company, operates across healthcare, life science and performance materials. Around 57,000 employees work to make a positive difference to millions of people’s lives every day by creating more joyful and sustainable ways to live. From advancing gene editing technologies and discovering unique ways to treat the most challenging diseases to enabling the intelligence of devices – the company is everywhere. In 2019, Merck KGaA, Darmstadt, Germany, generated sales of € 16.2 billion in 66 countries.

The company holds the global rights to the name and trademark “Merck” internationally. The only exceptions are the United States and Canada, where the business sectors of Merck KGaA, Darmstadt, Germany operate as EMD Serono in healthcare, MilliporeSigma in life science, and EMD

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Merck KGaA, Darmstadt, Germany to deploy Insilico Medicine’s Chemistry42 AI platform

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IMAGE: Insilico announces the first launch partner for Chemistry42
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Credit: Insilico

November 17, 2020, 9:00AM EST– Following the release of Chemistry42 to a select group of key experts in the pharmaceutical industry in Q3 2020, Insilico Medicine is proud to announce that Merck KGaA, Darmstadt, Germany will be the first launch partner for its flagship generative chemistry artificial intelligence (AI) platform – Chemistry42. Merck KGaA, Darmstadt, Germany will integrate Chemistry42™ into their discovery pipeline to facilitate rapid and effective drug design. Chemistry42 v1.0 will be customized and deployed on state-of-the-art high-performance computing (HPC) infrastructure at Merck KGaA, Darmstadt, Germany.

Since the publication of Ian Goodfellow’s original paper on generative adversarial networks (GANs) in 2014, Insilico Medicine has been developing generative chemistry and generative biology algorithms. In 2016, Insilico Medicine published the first peer-reviewed publication describing the application of GANs to small molecule discovery in oncology. Between 2016 and 2020 Insilico Medicine authored over 40 papers and has been granted several patents in this field. Insilico Medicine has conducted several proof of concept validation experiments that demonstrate that generative models can successfully identify novel targets, and design molecules with desired properties that can be synthesized and tested in vitro and in vivo.

Chemistry42™ is a core part of Insilico’s Pharma.ai drug discovery suite. It is a flexible, user-friendly software platform that bridges artificial intelligence (AI) and machine learning methods with domain expertise in the fields of medicinal and computational chemistry, for the design of novel small molecules with desirable physicochemical properties. The platform is a scalable distributed web application, capable of running multiple tasks in parallel in a matter of hours. Container orchestration and workflow management allow for predictable hardware-agnostic resource allocation, and for the implementation on either cloud or local HPC infrastructures.

We are very happy to have Merck KGaA, Darmstadt, Germany sign on as our very first launch partner as they have substantial experience in the field of AI-powered drug discovery internally and built a world-class computing infrastructure,” said Alex Zhavoronkov, PhD, founder, and CEO, Insilico Medicine.

Chemistry42 v1.0 is the result of years of comprehensive research in generative chemistry, close collaboration between computational and medicinal chemistry scientists, and best high-performance computing engineering practices. We are excited to work closely with Merck KGaA, Darmstadt, Germany and look forward to demonstrating the impact of our collaboration on their drug discovery programs,” said Alex Zhebrak, PhD, CTO of Insilico Medicine.

“We’re excited to continue to deploy the latest tools in AI,” said Joern-Peter Halle, Global Head of Research for the Healthcare business sector of Merck KGaA, Darmstadt, Germany. “AI has the potential to transform the drug discovery process and Insilico Medicine is at the forefront of exciting AI techniques, such as this generative chemistry AI platform.”

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About Merck KGaA, Darmstadt, Germany

Merck KGaA, Darmstadt, Germany, a leading science and technology company, operates across healthcare, life science and performance materials. Around 57,000 employees work to make a positive difference to millions of people’s

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health

New Russian infections soar; UK, Germany widen testing

ATHENS, Greece (AP) — Coronavirus infections hit a new high this week in Russia, while Germany and the U.K. announced plans to expand virus testing as European nations battled rapidly increasing infections and hospitalizations that strained health care systems.

Across Europe, countries have been re-introducing restrictions to get ahead of a virus that has rampaged across the globe, causing more than 1.2 million deaths — over 270,000 of them in Europe, according to a tally by Johns Hopkins University.

New coronavirus restrictions took effect Tuesday in Austria and Greece, following a partial coronavirus shutdown in Germany on Monday and tighter rules in Italy, France, Kosovo and Croatia. Residents in England also face a near-total lockdown beginning Thursday, although schools and universities will stay open.

Infections have spiked in Russia, where authorities on Tuesday reported 18.648 new infections, bringing their total to over 18,000 daily cases for the fifth straight day, much higher than the record of over 11,000 daily infections in the spring.


Russia has the world’s fourth-highest coronavirus caseload of more than 1.6 million and has reported over 28,000 deaths in the pandemic.

The country lifted most virus-related restrictions this summer and officials have said the health care system is able to cope. However, alarming reports have surfaced in recent weeks about overwhelmed Russian hospitals, drug shortages and inundated medical workers.

In Britain, the government plans a new COVID-19 testing program in Liverpool, offering regular testing to anyone living and working in the city of 500,000 in an effort to slow the spread of the virus.

“These more advanced tests will help identify infectious individuals who are not displaying symptoms … so they can self-isolate and prevent the virus from spreading,” the Department of Health said.

The trial in Liverpool, which has one of the highest infection rates in England with more than 410 cases per 100,000 people, is seen as a test of how Britain might roll out mass testing across the country.

Germany said it is bulk-buying millions of antigen tests, which produce rapid results, to avoid banning visitors to nursing homes and preventing the anguish to residents and their relatives that such isolation caused in the spring. Nursing homes will receive up to 20 free monthly tests per resident, which can be used to test patients, staff and visiting relatives who might be unwitting carriers of COVID-19.

The antigen tests look for specific protein on the virus, but experts have said they were less accurate than the standard PCR test, which can detect even traces of the virus.

France reported 410 virus-related deaths in hospitals on Monday, the highest single-day rise since April. The country is reporting tens of thousands of new infections per day and COVID-19 patients now occupy 73% of France’s intensive care beds, a rapidly rising number that prompted the government to impose a new month-long lockdown.

New restrictions came into effect in Austria, hours after an attack in Vienna on people enjoying the last few hours before bars and restaurants closed left

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Germany eyes antigen tests to keep elderly safe from virus

BERLIN (AP) — As Europe tries to break a surge in coronavirus infections, Germany is counting on a new type of test to avoid closing nursing homes to visitors, a move that caused considerable anguish among residents and relatives in the spring.

So-called antigen tests, which look for a specific protein on the virus, were first launched months ago. They are cheap and fast, but experts said at the time they are also less accurate than the standard PCR test, which detects even the tiniest genetic trace of the virus.

Still, Germany — which has managed to contain the spread of the outbreak better than many of its neighbors — announced recently that it is bulk-buying millions of antigen tests each month.


“We have a new strategy,” Chancellor Angela Merkel told reporters Monday. “We can now basically perform rapid tests on visitors to nursing and care homes.”

Nursing homes will receive up to 20 free monthly tests per resident. These can be used to test patients, staff and — crucially — visiting relatives, who might be unwitting carriers of COVID-19, posing a potentially devastating threat.

“Health insurers will cover the costs for a certain number of visitors each month,” Merkel said. “That’s huge progress in terms of protection.”

Germany has one of the world’s oldest populations. More than 24 million people are 60 or older and about 900,000 people live in nursing homes. A further 2.5 million younger people have serious disabilities.

That means almost 30% of Germany’s population of 83 million are particularly vulnerable to the virus, Merkel said.

“Almost everyone knows somebody they don’t want to infect,” she said.

Germany has reported about 550,000 coronavirus cases — less than half the number recorded in Britain, Spain and France. Germany’s confirmed virus death toll of 10,669 is also one-fourth of Britain’s.

A Health Ministry spokeswoman told The Associated Press that manufacturers have agreed to supply Germany with 9 million antigen tests in November and 11.5 million tests in December.

Experts caution that while antigen tests have become more accurate, they should not be seen as a replacement for the standard PCR method.

Scientists in Switzerland recently scrutinized two widely available antigen tests, sold by Chicago-based Abbott Laboratories and Swiss pharma giant Roche. The researchers concluded that out of 100 people infected with the virus, only between 85 and 89 tested positive using the antigen method.

“It does fulfill the criteria that are published by the (World Health Organization), which should be more than 80% sensitivity,” said Isabella Eckerle, who heads the Center for Emerging Viral Diseases at the University of Geneva, where the tests were validated.

While the tests are less accurate, they provide quick results, she noted.

“One big advantage of these tests would be that you, for example, can build up a decentralized testing center,” Eckerle told The AP. “So you build up a tent, let’s say, in front of a school or in a park, and then people can come. And then after 15 minutes, they

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health

Germany eyes antigen tests to keep elderly safe in 2nd wave

BERLIN (AP) — As Europe tries to break the surging second wave of coronavirus infections, Germany is counting on a new type of test to avoid closing nursing homes to visitors, a move that caused considerable anguish among residents and relatives in the spring.

So-called antigen tests, which look for a specific protein on the virus, were first launched months ago. They are cheap and fast, but experts said at the time they are also less accurate than the standard PCR test, which detects even the tiniest genetic trace of the virus.

Still, Germany — which has managed to contain the spread of the outbreak better than many of its neighbors — announced recently that it is bulk-buying millions of antigen tests each month.


“We have a new strategy,” Chancellor Angela Merkel told reporters Monday. “We can now basically perform rapid tests on visitors to nursing and care homes.”

Nursing homes will receive up to 20 free monthly tests per resident. These can be used to test patients, staff and — crucially — visiting relatives, who might be unwitting carriers of COVID-19, posing a potentially devastating threat.

“Health insurers will cover the costs for a certain number of visitors each month,” Merkel said. “That’s huge progress in terms of protection.”

Germany has one of the world’s oldest populations. More than 24 million people are 60 or older and about 900,000 people live in nursing homes. A further 2.5 million younger people have serious disabilities.

That means almost 30% of Germany’s population of 83 million are particularly vulnerable to the virus, Merkel said.

“Almost everyone knows somebody they don’t want to infect,” she said.

Germany has reported about 550,000 coronavirus cases — less than half the number recorded in Britain, Spain and France. Germany’s confirmed virus death toll of 10,669 is also one-fourth of Britain’s.

A Health Ministry spokeswoman told The Associated Press that manufacturers have agreed to supply Germany with 9 million such tests in November and 11.5 million tests in December.

Experts caution that while antigen tests have become more accurate, they should not be seen as a replacement for the standard PCR method.

Scientists in Switzerland recently scrutinized two widely available antigen tests, sold by Chicago-based Abbott Laboratories and Swiss pharma giant Roche. The researchers concluded that out of 100 people infected with the virus, only between 85 and 89 tested positive using the antigen method.

“It does fulfill the criteria that are published by the (World Health Organization), which should be more than 80% sensitivity,” said Isabella Eckerle, who heads the Center for Emerging Viral Diseases at the University of Geneva, where the tests were validated.

While the tests are less accurate, they provide quick results, she noted.

“One big advantage of these tests would be that you, for example, can build up a decentralized testing center,” Eckerle told The AP. “So you build up a tent, let’s say, in front of a school or in a park, and then people can come. And then after 15

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France and Germany Announce New Restrictions as Cases Surge in Europe

Here’s what you need to know:

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French President Emmanuel Macron said the country would enact a second nationwide lockdown in an effort to slow the spread of the coronavirus.CreditCredit…Andrea Mantovani for The New York Times

France will reimpose a nationwide lockdown, while Germany will close bars and restaurants and impose other restrictions for a month in a last-ditch effort to protect hospitals from becoming overwhelmed with virus patients as Europe battles a second wave of the pandemic.

For months, European countries have tried to slow the spread of the virus through targeted restrictions aimed at avoiding the tough nationwide lockdowns imposed in the spring. But the measures have not succeeded at halting the surge in cases and hospitalizations, putting more drastic limits on daily life back in play.

This time, though, officials are prioritizing keeping schools and some economic activity open, in stark contrast to the spring, when movement was severely limited across much of Western Europe, and many businesses were ordered to close.

In a televised address on Wednesday evening, President Emmanuel Macron argued that officials had no choice but to impose another lockdown in the face of limited hospital capacity and rising cases across the country.

Mr. Macron stressed that much of Europe was facing a similar situation, “overwhelmed by a second wave that we now know will probably be harder and more deadly than the first.”

As in the spring, most nonessential businesses will close — including bars and restaurants — movement outside the home will be strictly limited, and private and public gatherings will be banned. Universities will pivot to online classes.

Some work sites, including in public services, factories, farms and construction, will remain open. While some people can travel to job sites, working from home will become the norm when possible, he said. Restrictions on retirement home visits and on funerals will not be as strict as in the spring.

“I know the weariness and the feeling of a day with no end,” Mr. Macron said, but he urged the French to remain “united.”

The lockdown will begin Thursday night and be in effect through at least Dec. 1, with financial assistance to affected businesses and tenants, he said.

About two-thirds of France’s population had already been subject to a 9 p.m. curfew announced two weeks ago. Yet cases have continued to rise: France reported 527 coronavirus deaths on Tuesday, the country’s highest number since April.

European stocks sank to their lowest levels in months on Wednesday amid the echoes of the early days of the pandemic. The Stoxx Europe 600 index tumbled 3 percent to its lowest level since May. In Britain, the FTSE 100 index also fell more than 2 percent, to its lowest since April. On Wall Street, the S&P 500 fell 3.53 percent Wednesday, its biggest one-day drop since June 11.

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German Chancellor Angela Merkel said the country will impose new restrictions, including the closure of restaurants, bars, and entertainment venues, in an effort to
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Germany warns against travel to ski regions in Austria, Switzerland, Italy

By Kirsti Knolle

BERLIN (Reuters) – Germany has issued travel warnings for popular ski regions in Austria, Italy and Switzerland, scrambling to contain the spread of the coronavirus as new infection numbers rose above 10,000 a day for the first time.

While infection rates in Germany are lower than in much of Europe, they have been accelerating, with a daily rise of 11,287 cases bringing the total to 392,049. Germany’s death toll stands at 9,905.

“The situation has become very serious overall,” Lothar Wieler, head of the Robert Koch Institute (RKI) for infectious diseases, said.

“We still have a chance to slow the spread of the pandemic,” he said. But he said people must stick to the rules and that Germany must prepare for an uncontrolled spread of the virus.

On Wednesday, German Health Minister Jens Spahn became the latest prominent politician to test positive for the virus. His spokesman said he had symptoms of a cold but no fever. Government sources said he was fit for work.

Berlin issued new travel warnings for Switzerland, Ireland, Poland, most of Austria and some Italian regions including the popular skiing region of South Tyrol.

Britain, except the Channel Islands, the Isle of Man and the overseas territories, is also seen as a high risk area.

Under the warnings, which take effect from Saturday, travellers returning to Germany must quarantine for 10 days. Quarantine can be lifted early, if a test taken after five days comes back negative.

The surge in Germany also prompted the Danish government to warn its citizens against travel to and from Germany, except for the border state of Schleswig Holstein.

Germany’s move could significantly impact the Alpine countries’ ski season. Especially Austria, which reported a record 2,435 new daily infections on Thursday, is a popular destination for Germans.

Switzerland Tourism’s spokesman Markus Berger said the news from Germany was obviously not good. The industry hoped that the situation would improve over the next one or two months.

“We assume that the winter season can go ahead,” he said.

However, there was positive news for Spain’s Canary Islands as the RKI removed it from its risk list, lifting hopes there for German tourists over Christmas and New Year.

(Additional reporting by Inti Landauro, Silke Koltrowitz and Andreas Rinke and Jacob Gronholt-Pedersen in Copenhagen; editing by Maria Sheahan and Angus MacSwan)

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Germany Issues Travel Warnings as COVID Surges in Europe | World News

By Kirsti Knolle and Inti Landauro

BERLIN/MADRID (Reuters) – Germany warned on Thursday against travel to neighbouring countries, Belgium’s foreign minister went into intensive care and Spain said COVID-19 was “out of control” in many areas, as governments across Europe took action to fight the pandemic.

As German authorities reported more than 10,000 daily cases for the first time, Berlin issued travel warnings for Switzerland, Ireland, Poland, most of Austria and many Italian regions, including the capital Rome.

“The situation overall has become very serious,” Lothar Wieler, of the Robert Koch Institute, Germany’s infectious diseases agency, said in Berlin, adding: “We still have a chance to slow a further spread of the virus.”

After Europe appeared to have gained a measure of control over the epidemic following the dramatic lockdowns of March and April, a surge in cases over recent weeks has put the continent back at the heart of the crisis.

Hospitalisations and deaths across most of Europe have not yet reached the levels of the initial wave early this year, but authorities in many countries worry the situation could rapidly get worse.

More than 5.3 million people in Europe have contracted the disease and over 204,000 have died, according to the European Centre for Disease Prevention and Control (ECDC).

India has had more than 7.7 million cases – the world’s highest tally after the United States with 8.3 million. But elsewhere in Asia, from China to South Korea or New Zealand, draconian lockdowns and rigorous contact tracing have helped contain the disease.

Grappling with the enormous costs of the coronavirus, Europe’s leaders are desperate to avoid a repeat of the blanket lockdowns that shut down their economies in the spring.

But as cases have surged, and health services have come under increasing pressure, they have been forced to impose and expand local restrictions aimed at reducing public gatherings to ever wider areas.

Underlining the reach of the disease, Belgian Foreign Minister Sophie Wilmes went into intensive care on Thursday. German Health Minister Jens Spahn tested positive a day earlier.

“The second wave is a reality,” Spanish Health Minister Salvador Illa said on Thursday. “In many areas of our country, the epidemic is out of control.”

A number of Spanish regions are calling for localised curfews such as those implemented in France and Italy, where Lazio, the region around Rome, has joined Lombardy and Campania around Milan and Naples in imposing overnight curfews.

Amid the growing public alarm, Germany’s statistics office noted that sales of toilet paper rose almost 90% last week from pre-crisis levels with almost equally sharp jumps in sales of disinfectants and soap.

Only Sweden, a European outlier which has relied largely on voluntary measures to promote social distancing, was an exception, declaring senior citizens no longer need to isolate themselves given lower COVID infection rates than in spring.

As the crisis has intensified, much of the public goodwill seen in the first phase of lockdowns has evaporated and central governments have engaged in angry spats

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Ireland In Second Lockdown As Germany Faces Record Virus Surge

Businesses closed across Ireland on Thursday for a second national coronavirus lockdown, as record infection surges in Germany and Italy helped to spread gloom across the continent.

Most European governments have been reluctant to reimpose national stay-at-home orders, after previous restrictions led to deep recessions and widespread bitterness.

Ireland's five million people have been ordered to stay at home for six weeks, with non-essential businesses told to shut up shop, among other rules Ireland’s five million people have been ordered to stay at home for six weeks, with non-essential businesses told to shut up shop, among other rules Photo: AFP / Paul Faith

But Ireland’s five million people have been ordered to stay at home for six weeks, with non-essential businesses told to shut up shop, among other rules.

“It’s devastating to see us locked down again… during our busiest line-up for the Christmas period,” Dublin antique jeweller John Farrington told AFP this week.

German diners have been finding novel ways to socialise in a time of severe restrictions German diners have been finding novel ways to socialise in a time of severe restrictions Photo: AFP / STEFANIE LOOS

Germany and Italy are both facing record surges, registering their highest one-day tallies since the pandemic began.

While German health experts said it was still possible to combat the outbreak by observing recently-toughened rules on distancing and gatherings, Italy ordered curfews in regions that cover the capital Rome and business hub Milan.

As Europe suffers, China — where the virus first emerged at the end of last year — continues to make strides back to normality, announcing it would allow 10,000 fans to watch the final of its Super League football competition.

Essential workers, members of the clergy, parents and activists participate in a 'die-in' and memorial service to honor those who have died of Covid-19 in Los Angeles Essential workers, members of the clergy, parents and activists participate in a ‘die-in’ and memorial service to honor those who have died of Covid-19 in Los Angeles Photo: AFP / Frederic J. BROWN

“It’d be that kind of ceiling because it’s a big game for sure,” Chinese Football Association secretary-general Liu Yi told AFP.

The virus has killed more than 1.1 million people and prompted a catastrophic economic downturn — the International Monetary Fund predicting a 4.4 percent drop in global output for 2020.

Graphic highlighting the countries with the largest number of COVID-19 cases and deaths in the past week. Graphic highlighting the countries with the largest number of COVID-19 cases and deaths in the past week. Photo: AFP / John SAEKI

In the City of Love, masks and curfews have put a damper on romance, as dating and flirting gives way to a fear of contamination. In the City of Love, masks and curfews have put a damper on romance, as dating and flirting gives way to a fear of contamination. Photo: AFPTV / Guillaume BONNET

Germany, along with most European countries, has already banned large gatherings and made face masks compulsory in certain areas.

“The overall situation has become very serious,” said Lothar Wieler, head of the Robert Koch Institute disease control centre, adding that it was still possible to bring the virus under control through “systematic compliance with restrictive measures”.

In a symbol of Germany’s woes, Health Minister Jens Spahn — widely praised for his calm stewardship during the pandemic — tested positive and went into home isolation.

In Israel, people were enjoying their freedom after the government raised the second lockdown In Israel, people were enjoying their freedom after the government raised the second lockdown Photo: AFP / MENAHEM KAHANA

In Belgium, which has one of the worst records of virus infections per person, Foreign Minister Sophie Wilmes is being

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