Diverse Viewpoints on Computational Aspects of Molecular Diversity
Overview
Authors
Affiliations
Diverse Hits in De Novo Molecule Design: Diversity-Based Comparison of Goal-Directed Generators.
Renz P, Luukkonen S, Klambauer G J Chem Inf Model. 2024; 64(15):5756-5761.
PMID: 39029090 PMC: 11323242. DOI: 10.1021/acs.jcim.4c00519.
Modeling the expansion of virtual screening libraries.
Lyu J, Irwin J, Shoichet B Nat Chem Biol. 2023; 19(6):712-718.
PMID: 36646956 PMC: 10243288. DOI: 10.1038/s41589-022-01234-w.
Inhibition of protein-protein interactions with low molecular weight compounds.
Matthews M, Weber D, Shapiro P, Coop A, MacKerell Jr A Curr Trends Med Chem. 2011; 5:21-32.
PMID: 21927717 PMC: 3173769.
Anti-tubercular drug designing by structure based screening of combinatorial libraries.
Ghosh P, Bagchi M J Mol Model. 2010; 17(7):1607-20.
PMID: 20953648 DOI: 10.1007/s00894-010-0861-y.
Quantifying biogenic bias in screening libraries.
Hert J, Irwin J, Laggner C, Keiser M, Shoichet B Nat Chem Biol. 2009; 5(7):479-83.
PMID: 19483698 PMC: 2783405. DOI: 10.1038/nchembio.180.