Chemistry42: An AI-Driven Platform for Molecular Design and Optimization

[Image: see text] Chemistry42 is a software platform for de novo small molecule design and optimization that integrates Artificial Intelligence (AI) techniques with computational and medicinal chemistry methodologies. Chemistry42 efficiently generates novel molecular structures with optimized proper...

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Autores principales: Ivanenkov, Yan A., Polykovskiy, Daniil, Bezrukov, Dmitry, Zagribelnyy, Bogdan, Aladinskiy, Vladimir, Kamya, Petrina, Aliper, Alex, Ren, Feng, Zhavoronkov, Alex
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9930109/
https://www.ncbi.nlm.nih.gov/pubmed/36728505
http://dx.doi.org/10.1021/acs.jcim.2c01191
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author Ivanenkov, Yan A.
Polykovskiy, Daniil
Bezrukov, Dmitry
Zagribelnyy, Bogdan
Aladinskiy, Vladimir
Kamya, Petrina
Aliper, Alex
Ren, Feng
Zhavoronkov, Alex
author_facet Ivanenkov, Yan A.
Polykovskiy, Daniil
Bezrukov, Dmitry
Zagribelnyy, Bogdan
Aladinskiy, Vladimir
Kamya, Petrina
Aliper, Alex
Ren, Feng
Zhavoronkov, Alex
author_sort Ivanenkov, Yan A.
collection PubMed
description [Image: see text] Chemistry42 is a software platform for de novo small molecule design and optimization that integrates Artificial Intelligence (AI) techniques with computational and medicinal chemistry methodologies. Chemistry42 efficiently generates novel molecular structures with optimized properties validated in both in vitro and in vivo studies and is available through licensing or collaboration. Chemistry42 is the core component of Insilico Medicine’s Pharma.ai drug discovery suite. Pharma.ai also includes PandaOmics for target discovery and multiomics data analysis, and inClinico—a data-driven multimodal forecast of a clinical trial’s probability of success (PoS). In this paper, we demonstrate how the platform can be used to efficiently find novel molecular structures against DDR1 and CDK20.
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spelling pubmed-99301092023-02-16 Chemistry42: An AI-Driven Platform for Molecular Design and Optimization Ivanenkov, Yan A. Polykovskiy, Daniil Bezrukov, Dmitry Zagribelnyy, Bogdan Aladinskiy, Vladimir Kamya, Petrina Aliper, Alex Ren, Feng Zhavoronkov, Alex J Chem Inf Model [Image: see text] Chemistry42 is a software platform for de novo small molecule design and optimization that integrates Artificial Intelligence (AI) techniques with computational and medicinal chemistry methodologies. Chemistry42 efficiently generates novel molecular structures with optimized properties validated in both in vitro and in vivo studies and is available through licensing or collaboration. Chemistry42 is the core component of Insilico Medicine’s Pharma.ai drug discovery suite. Pharma.ai also includes PandaOmics for target discovery and multiomics data analysis, and inClinico—a data-driven multimodal forecast of a clinical trial’s probability of success (PoS). In this paper, we demonstrate how the platform can be used to efficiently find novel molecular structures against DDR1 and CDK20. American Chemical Society 2023-02-02 /pmc/articles/PMC9930109/ /pubmed/36728505 http://dx.doi.org/10.1021/acs.jcim.2c01191 Text en © 2023 The Authors. Published by American Chemical Society https://creativecommons.org/licenses/by-nc-nd/4.0/Permits non-commercial access and re-use, provided that author attribution and integrity are maintained; but does not permit creation of adaptations or other derivative works (https://creativecommons.org/licenses/by-nc-nd/4.0/).
spellingShingle Ivanenkov, Yan A.
Polykovskiy, Daniil
Bezrukov, Dmitry
Zagribelnyy, Bogdan
Aladinskiy, Vladimir
Kamya, Petrina
Aliper, Alex
Ren, Feng
Zhavoronkov, Alex
Chemistry42: An AI-Driven Platform for Molecular Design and Optimization
title Chemistry42: An AI-Driven Platform for Molecular Design and Optimization
title_full Chemistry42: An AI-Driven Platform for Molecular Design and Optimization
title_fullStr Chemistry42: An AI-Driven Platform for Molecular Design and Optimization
title_full_unstemmed Chemistry42: An AI-Driven Platform for Molecular Design and Optimization
title_short Chemistry42: An AI-Driven Platform for Molecular Design and Optimization
title_sort chemistry42: an ai-driven platform for molecular design and optimization
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9930109/
https://www.ncbi.nlm.nih.gov/pubmed/36728505
http://dx.doi.org/10.1021/acs.jcim.2c01191
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