Structure-based de novo drug design using 3D deep generative models-Reference-Cited by-同舟云学术

Structure-based de novo drug design using 3D deep generative models

Published:2021 Issue:41 Volume:12 Page:13664-13675
ISSN:2041-6520
Container-title:Chemical Science
language:en
Short-container-title:Chem. Sci.

Author:

Li Yibo¹^ORCID,Pei Jianfeng²^ORCID,Lai Luhua¹²³^ORCID

Affiliation:

1. Center for Life Sciences, Academy for Advanced Interdisciplinary Studies, Peking University, Beijing 100871, China

2. Center for Quantitative Biology, Academy for Advanced Interdisciplinary Studies, Peking University, Beijing 100871, China

3. BNLMS, College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, China

Abstract

DeepLigBuilder, a novel deep generative model for structure-based de novo drug design, directly generates 3D structures of drug-like compounds in the target binding site.

Funder

National Natural Science Foundation of China

National Key New Drug Creation and Manufacturing Program, Ministry of Science and Technology

Ministry of Science and Technology of the People's Republic of China

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2021/SC/D1SC04444C

Reference63 articles.

1. The art and practice of structure-based drug design: A molecular modeling perspective

2. Computer-based de novo design of drug-like molecules

3. Designing the molecular future

4. Automated De Novo Drug Design: Are We Nearly There Yet?

5. Docking Screens for Novel Ligands Conferring New Biology

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