ZINC-22─A Free Multi-Billion-Scale Database of Tangible Compounds for Ligand Discovery-Reference-Cited by-同舟云学术

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ZINC-22─A Free Multi-Billion-Scale Database of Tangible Compounds for Ligand Discovery

Published:2023-02-15 Issue:4 Volume:63 Page:1166-1176
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Tingle Benjamin I.¹,Tang Khanh G.¹,Castanon Mar¹,Gutierrez John J.¹,Khurelbaatar Munkhzul¹,Dandarchuluun Chinzorig¹,Moroz Yurii S.²³,Irwin John J.¹^ORCID

Affiliation:

1. Department of Pharmaceutical Chemistry, University of California San Francisco, 1700 4th St, Mailcode 2550, San Francisco, California 94158-2330, United States

2. Taras Shevchenko National University of Kyïv, 60 Volodymyrska Street, Kyïv 01601, Ukraine

3. Chemspace LLC, 85 Chervonotkatska Street, Kyïv 02094, Ukraine

Funder

National Institutes of Health

Publisher

American Chemical Society (ACS)

Subject

Library and Information Sciences,Computer Science Applications,General Chemical Engineering,General Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.2c01253

Reference33 articles.

1. An open-source drug discovery platform enables ultra-large virtual screens

2. Ultra-large library docking for discovering new chemotypes

3. Virtual Screening in the Cloud: How Big Is Big Enough?

4. Virtual Screening with Gnina 1.0

5. Comparison of Combinatorial Fragment Spaces and Its Application to Ultralarge Make-on-Demand Compound Catalogs

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4. Quantum Chemistry Dataset with Ground- and Excited-state Properties of 450 Kilo Molecules;Scientific Data;2024-08-29

5. Machine Learning Guided AQFEP: A Fast and Efficient Absolute Free Energy Perturbation Solution for Virtual Screening;Journal of Chemical Theory and Computation;2024-08-15

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