Insilico

medicine

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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Insilico Medicine rebrands Pandomics as PandaOmics, releases a new version

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IMAGE: Insilico Medicine rebrands Pandomics as PandaOmics
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Credit: Insilico

Thursday, November 12, 2020 — Insilico Medicine today announced the release of a new version of its flagship AI-powered biological target discovery system and a name change from Pandomics to PandaOmics. The original name intended to reflect that the system will handle all (pan-) omics data types and integrated the company mascot – Panda (in 2016 the company published its iPANDA algorithm for dimensionality reduction); however, due to the coronavirus pandemic, the Pandomics name got closely associated with pandemics, and the company is in the process of renaming the system.

The PandaOmics v1.02 has multiple bug fixes and several additional features requested by the customers:

    1. Omics dataset search by therapeutic area name;

    2. The ability to create meta-analysis for several Omics datasets.

    3. Target ID – a collection of AI based scores that proposes actionable targets based on molecular data (analysed in PandaOmics) and previously published text-based data.

“A lot of effort has been put in the development of PandaOmics therapeutic target discovery platform. Despite the name change, we will preserve our high quality of standards and ensure that the platform will help even larger number of researchers with their drug discovery programs”, said Ivan Ozerov, Target Discovery Director at Insilico Medicine, responsible for PandaOmics development from its early onset.

“While the majority of the customers got used to and liked the name Pandomics, due to COVID-19 the popular search engines started autocorrecting the name to pandemics, and we decided to make this change. Panda remains our company’s mascot and we are making a minor change to the name – PandaOmics. The system is designed to provide the biomedical community with the ability to identify biological targets using gene and protein expression data as well as other data types, evaluating the novelty, assessing and annotating these targets, and performing virtual validation of these targets using prior knowledge”, said Alex Zhavoronkov, PhD, CEO of Insilico Medicine.

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For further information, images or interviews, please contact: [email protected]

About Insilico Medicine


Since 2014 Insilico Medicine is focusing on generative models, reinforcement learning (RL), and other modern machine learning techniques for the generation of new molecular structures with the specified parameters, generation of synthetic biological data, target identification, and prediction of clinical trials outcomes. Recently, Insilico Medicine secured $37 million in series B funding. Since its inception, Insilico Medicine raised over $52 million, published over 100 peer-reviewed papers, applied for over 25 patents, and received multiple industry awards. Website http://insilico.com/

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