2024
DOI: 10.26434/chemrxiv-2024-5zxxm
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AI-driven drug discovery: identification and optimization of ALDH3A1 selective inhibitors with nanomolar activity

Sankalp Jain,
Adam Yasgar,
Anu Dalal
et al.

Abstract: In the field of medicinal chemistry, the discovery of novel compounds with therapeutic potential is of utmost importance. However, the conventional approach to drug discovery, relying on high-throughput screening (HTS), encounters limitations such as reagent availability and labor costs. Although a hit-finding campaign starts with a virtual screen of millions of compounds, the hit-to-lead and lead optimization stages often require designing, synthesizing, and profiling thousands of analogs before selecting cli… Show more

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