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Chemistry42：一个人工智能驱动的分子设计和优化平台。

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

机构信息

Insilico Medicine Kong Kong Ltd., Unit 310, 3/F, Building 8W, Phase 2, Hong Kong Science Park, Pak Shek Kok, Hong Kong.

Insilico Medicine Canada Inc., 3710-1250 René-Lévesque Blvd W, Montreal, Quebec, H3B 4W8 Canada.

出版信息

J Chem Inf Model. 2023 Feb 13;63(3):695-701. doi: 10.1021/acs.jcim.2c01191. Epub 2023 Feb 2.

DOI:10.1021/acs.jcim.2c01191
PMID:36728505
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC9930109/
Abstract

Chemistry42 is a software platform for 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 and studies and is available through licensing or collaboration. Chemistry42 is the core component of Insilico Medicine's 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.

摘要

Chemistry42 是一款小分子设计和优化的软件平台，它将人工智能 (AI) 技术与计算和药物化学方法相结合。Chemistry42 能够高效地生成具有优化性质的新型分子结构，这些性质在 和 研究中得到了验证，并且可以通过许可或合作获得。Chemistry42 是 Insilico Medicine 药物发现套件的核心组成部分。Pharma.ai 还包括用于靶标发现和多组学数据分析的 PandaOmics，以及用于临床试验成功概率 (PoS) 的数据驱动多模态预测的 inClinico。在本文中，我们展示了如何使用该平台有效地针对 DDR1 和 CDK20 找到新型分子结构。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3f8b/9930109/debf710ff526/ci2c01191_0004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3f8b/9930109/3e396e29aa34/ci2c01191_0001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3f8b/9930109/d0c5b08a02ed/ci2c01191_0002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3f8b/9930109/33ab63b0e8f8/ci2c01191_0003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3f8b/9930109/debf710ff526/ci2c01191_0004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3f8b/9930109/3e396e29aa34/ci2c01191_0001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3f8b/9930109/d0c5b08a02ed/ci2c01191_0002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3f8b/9930109/33ab63b0e8f8/ci2c01191_0003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3f8b/9930109/debf710ff526/ci2c01191_0004.jpg

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