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

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...

Full description

Saved in:
Bibliographic Details
Published in:Journal of chemical information and modeling 2023-02, Vol.63 (3), p.695-701
Main Authors: Ivanenkov, Yan A., Polykovskiy, Daniil, Bezrukov, Dmitry, Zagribelnyy, Bogdan, Aladinskiy, Vladimir, Kamya, Petrina, Aliper, Alex, Ren, Feng, Zhavoronkov, Alex
Format: Article
Language:English
Subjects:
Application Note
Artificial Intelligence
Data analysis
Design optimization
Drug Design
Drug Discovery - methods
In vivo methods and tests
Molecular structure
Pharmaceuticals
Software
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary: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.
ISSN:1549-9596
1549-960X
1549-960X
DOI:10.1021/acs.jcim.2c01191