Effective Protein–Ligand Docking Strategy via Fragment Reuse and a Proof-of-Concept Implementation-Reference-Cited by-同舟云学术

Effective Protein–Ligand Docking Strategy via Fragment Reuse and a Proof-of-Concept Implementation

Published:2022-08-19 Issue:34 Volume:7 Page:30265-30274
ISSN:2470-1343
Container-title:ACS Omega
language:en
Short-container-title:ACS Omega

Author:

Yanagisawa Keisuke¹^ORCID,Kubota Rikuto¹²,Yoshikawa Yasushi¹,Ohue Masahito¹^ORCID,Akiyama Yutaka¹^ORCID

Affiliation:

1. Department of Computer Science, School of Computing, Tokyo Institute of Technology, Meguro-ku, Tokyo 152-8550, Japan

2. AIST-Tokyo Tech Real World Big-Data Computation Open Innovation Laboratory (RWBC-OIL), National Institute of Advanced Industrial Science and Technology, Tsukuba, Ibaraki 305-8560, Japan

Funder

Japan Agency for Medical Research and Development

Japan Society for the Promotion of Science

NTT Research Inc.

Publisher

American Chemical Society (ACS)

Subject

General Chemical Engineering,General Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acsomega.2c03470

Reference27 articles.

1. Ultra-large library docking for discovering new chemotypes

2. ZINC20—A Free Ultralarge-Scale Chemical Database for Ligand Discovery

3. Computational Methods in Drug Discovery

4. Glide: A New Approach for Rapid, Accurate Docking and Scoring. 1. Method and Assessment of Docking Accuracy

5. AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility

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