Pareto optimization to accelerate multi-objective virtual screening-Reference-Cited by-同舟云学术

Pareto optimization to accelerate multi-objective virtual screening

Published:2024 Issue:3 Volume:3 Page:467-481
ISSN:2635-098X
Container-title:Digital Discovery
language:en
Short-container-title:Digital Discovery

Author:

Fromer Jenna C.¹^ORCID,Graff David E.¹²^ORCID,Coley Connor W.¹³^ORCID

Affiliation:

1. Department of Chemical Engineering, MIT, Cambridge, MA 02139, USA

2. Department of Chemistry and Chemical Biology, Harvard University, Cambridge, MA 02138, USA

3. Department of Electrical Engineering and Computer Science, MIT, Cambridge, MA 02139, USA

Abstract

Pareto optimization is suited to multi-objective problems when the relative importance of objectives is not known a priori. We report an open source tool to accelerate docking-based virtual screening with strong empirical performance.

Funder

Defense Advanced Research Projects Agency

National Science Foundation

Publisher

Royal Society of Chemistry (RSC)

Link

http://pubs.rsc.org/en/content/articlepdf/2024/DD/D3DD00227F

Reference122 articles.

1. Principles of early drug discovery

2. Standing on the shoulders of giants: a retrospective analysis of kinase drug discovery at AstraZeneca

3. 25 Years of Small-Molecule Optimization at Novartis: A Retrospective Analysis of Chemical Series Evolution

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5. Why 90% of clinical drug development fails and how to improve it?

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1. DrugGym: A testbed for the economics of autonomous drug discovery;2024-06-02

2. Advancing Ligand Docking through Deep Learning: Challenges and Prospects in Virtual Screening;Accounts of Chemical Research;2024-04-05