SPOTLIGHT: structure-based prediction and optimization tool for ligand generation on hard-to-drug targets – combining deep reinforcement learning with physics-based <i>de novo</i> drug design-Reference-Cited by-同舟云学术

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SPOTLIGHT: structure-based prediction and optimization tool for ligand generation on hard-to-drug targets – combining deep reinforcement learning with physics-based de novo drug design

Published:2024 Issue:4 Volume:3 Page:705-718
ISSN:2635-098X
Container-title:Digital Discovery
language:en
Short-container-title:Digital Discovery

Author:

Sreyas Adury Venkata Sai¹,Mukherjee Arnab¹^ORCID

Affiliation:

1. Indian Institute of Science Education and Research, (IISER), Pune, India

Abstract

SPOTLIGHT: a method capable of designing a diverse set of novel drug molecules through a combination of rule-based learning and reinforcement learning.

Funder

Department of Biotechnology, Ministry of Science and Technology, India

Publisher

Royal Society of Chemistry (RSC)

Link

http://pubs.rsc.org/en/content/articlepdf/2024/DD/D3DD00194F

Reference56 articles.

1. Estimation of the size of drug-like chemical space based on GDB-17 data

2. Computational Methods in Drug Discovery

3. Virtual screening of eighteen million compounds against dengue virus: Combined molecular docking and molecular dynamics simulations study

4. Virtual screening—an overview

5. The Process of Structure-Based Drug Design

Cited by 1 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. DrugSynthMC: An Atom-Based Generation of Drug-like Molecules with Monte Carlo Search;Journal of Chemical Information and Modeling;2024-09-09

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