Virtual Chemical Libraries

Journal of Medicinal Chemistry
W Patrick Walters

Abstract

Advances in computer processing speed and storage capacity have enabled researchers to generate virtual chemical libraries containing billions of molecules. While these numbers appear large, they are only a small fraction of the number of organic molecules that could potentially be synthesized. This review provides an overview of recent advances in the generation and use of virtual chemical libraries in medicinal chemistry. We also consider the practical implications of these libraries in drug discovery programs and highlight a number of current and future challenges.

References

Jul 19, 1996·Journal of Medicinal Chemistry·G W Bemis, M A Murcko
Jan 1, 1996·Medicinal Research Reviews·R S BohacekW C Guida
Oct 18, 2000·Combinatorial Chemistry & High Throughput Screening·L Xue, J Bajorath
Nov 26, 2002·Journal of Chemical Information and Computer Sciences·Joseph L DurantJames G Nourse
Jul 29, 2004·Mini Reviews in Medicinal Chemistry·J C Baber, M Feher
Dec 17, 2004·Nature·Brian K Shoichet
Jan 26, 2005·Journal of Chemical Information and Modeling·John J Irwin, Brian K Shoichet
Aug 2, 2005·Nature Reviews. Drug Discovery·Gisbert Schneider, Uli Fechner
Jun 24, 2006·Drug Discovery Today·Gerhard Klebe
Jul 18, 2006·Combinatorial Chemistry & High Throughput Screening·Aixia Yan
Feb 13, 2007·Journal of Computer-aided Molecular Design·Krisztina BodaJohann Gasteiger
Mar 17, 2007·ChemMedChem·Ruud van Deursen, Jean-Louis Reymond
Jun 21, 2008·Journal of Chemical Information and Modeling·Huixiao HongWeida Tong
Sep 17, 2008·ChemMedChem·Kong Thong NguyenJean-Louis Reymond
Jan 7, 2009·Journal of Chemical Information and Modeling·Andreas BenderJohn W Davies
Jan 20, 2009·Current Medicinal Chemistry·P SchneiderG Schneider
Apr 28, 2009·Bioorganic & Medicinal Chemistry Letters·Kong Thong NguyenJean-Louis Reymond
Jun 6, 2009·Nucleic Acids Research·Yanli WangStephen H Bryant
Jun 10, 2009·Journal of the American Chemical Society·Lorenz C Blum, Jean-Louis Reymond
Sep 24, 2009·ChemMedChem·Kong T NguyenJean-Louis Reymond
Apr 30, 2010·Journal of Chemical Information and Modeling·David Rogers, Mathew Hahn
Oct 26, 2010·Drug Discovery Today·Qingliang LiStephen H Bryant
Feb 26, 2011·Drug Discovery Today·Peter RipphausenJürgen Bajorath
Mar 23, 2011·Journal of Computational Chemistry·Chun Wei Yap
Sep 22, 2011·Journal of Chemical Information and Modeling·Qi HuangSheng-Yong Yang
Sep 29, 2011·Nucleic Acids Research·Anna GaultonJohn P Overington
Nov 15, 2011·Journal of Chemical Information and Modeling·Markus HartenfellerSteffen Renner
Jan 28, 2012·The AAPS Journal·Tiejun ChengStephen H Bryant
Oct 24, 2012·Journal of Chemical Information and Modeling·Lars RuddigkeitJean-Louis Reymond
Apr 4, 2013·Journal of the American Chemical Society·Aaron M VirshupDavid N Beratan
Aug 22, 2013·Journal of Computer-aided Molecular Design·P G PolishchukA Varnek
Nov 12, 2013·Nucleic Acids Research·A Patrícia BentoJohn P Overington
Dec 24, 2013·Drug Discovery Today·Scott J LusherJacob de Vlieg
Nov 11, 2010·ACS Medicinal Chemistry Letters·Noemi Garcia-DelgadoJean-Louis Reymond
Aug 19, 2014·Methods : a Companion to Methods in Enzymology·Adrià Cereto-MassaguéGerard Pujadas
Feb 18, 2015·Accounts of Chemical Research·Jean-Louis Reymond
Jan 1, 2014·Scientific Data·Raghunathan RamakrishnanO Anatole von Lilienfeld
Jul 22, 2015·Drug Discovery Today. Technologies·Lars Richter, Gerhard F Ecker
Nov 20, 2015·Nucleic Acids Research·George PapadatosJohn P Overington
Mar 31, 2016·Journal of Medicinal Chemistry·Nadine SchneiderGregory A Landrum
Jun 11, 2016·Journal of Chemical Information and Modeling·Christos A NicolaouJibo Wang

❮ Previous
Next ❯

Citations

Apr 27, 2019·Expert Opinion on Drug Discovery·Olivia Slater, Maria Kontoyianni
Aug 17, 2019·Current Topics in Medicinal Chemistry·Sheisi F L da Silva RochaCarlos M R Sant'Anna
Aug 21, 2019·Chemistry : a European Journal·Oleksandr O GrygorenkoDuncan B Judd
Sep 26, 2019·Angewandte Chemie·Connor W ColeyKlavs F Jensen
May 30, 2020·Journal of Computer-aided Molecular Design·Nathan BrownNadine Schneider
Jul 1, 2020·Journal of Computer-aided Molecular Design·Natalie M ColodetteEliezer J Barreiro
Jul 11, 2019·Journal of Cheminformatics·Munhwan LeeHong-Gee Kim
Apr 28, 2020·Chemistry : a European Journal·Nikolaj S Troelsen, Mads H Clausen
Sep 25, 2019·SAR and QSAR in Environmental Research·P V PogodinV V Poroikov
Aug 8, 2020·International Journal of Molecular Sciences·Peter Willett
Aug 29, 2019·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Franca-Maria KlinglerYurii S Moroz
Jan 13, 2021·Journal of Cheminformatics·Milan VoršilákDaniel Svozil
Jan 28, 2021·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Prasannavenkatesh DuraiKeunwan Park
Nov 5, 2020·IScience·Oleksandr O GrygorenkoYurii S Moroz
Jan 12, 2021·Computers in Biology and Medicine·Tomaž StepišnikDragi Kocev
Dec 30, 2020·Journal of Cheminformatics·Fernanda I Saldívar-GonzálezJosé L Medina-Franco
Jan 14, 2021·Biotechnology and Bioprocess Engineering : BBE·Hyunho KimHojung Nam
Jan 26, 2021·Journal of Chemical Information and Modeling·Sowmya Ramaswamy KrishnanArijit Roy
Apr 14, 2020·Journal of Chemical Information and Modeling·Francois Berenger, Yoshihiro Yamanishi
Apr 3, 2021·Journal of Chemical Information and Modeling·Hrvoje RimacVladimir Potemkin
Apr 3, 2021·Molecular Diversity·Dmytro S RadchenkoOleksandr O Grygorenko
Apr 17, 2021·Journal of Chemical Information and Modeling·Francois BerengerYoshihiro Yamanishi
Apr 20, 2021·Expert Opinion on Drug Discovery·W Patrick Walters, Regina Barzilay
Jun 19, 2021·Journal of Computer-aided Molecular Design·José L Medina-FrancoBárbara I Díaz-Eufracio
Sep 11, 2019·Journal of Chemical Information and Modeling·W Patrick Walters, Renxiao Wang
Feb 6, 2020·Journal of Chemical Information and Modeling·Dagmar Stumpfe, Jürgen Bajorath
Jul 14, 2020·Journal of Chemical Information and Modeling·Silvia AmabilinoDarren V S Green
Mar 20, 2019·Journal of Chemical Information and Modeling·Nathan BrownAlain C Vaucher
Dec 19, 2020·Journal of Chemical Information and Modeling·Yuliana ZabolotnaAlexandre Varnek
Dec 31, 2019·Journal of Chemical Information and Modeling·Yan YangHaichun Liu
Nov 13, 2018·Journal of Chemical Information and Modeling·Doriana LevréAlberto Massarotti
May 6, 2020·Journal of Medicinal Chemistry·Kangway V ChuangMichael J Keiser
Apr 4, 2020·Journal of Medicinal Chemistry·Thomas J StrubleKlavs F Jensen
Mar 7, 2020·Journal of Medicinal Chemistry·Christoph GrebnerGerhard Hessler
Aug 31, 2021·RSC Medicinal Chemistry·Lauren L Grant, Clarissa S Sit
Oct 4, 2021·Drug Discovery Today·Tristan S MaurerCharlotte M N Allerton
Sep 16, 2021·ChemMedChem·Sven BrüschweilerMoriz Mayer
Oct 13, 2021·Journal of Cheminformatics·Giovanni CincillaJascha Blobel
Oct 27, 2021·Journal of Chemical Information and Modeling·Tiago SousaMiguel Rocha
Nov 2, 2021·Journal of Chemical Information and Modeling·Timothy B DunnRamón Alain Miranda-Quintana
Nov 20, 2021·ACS Medicinal Chemistry Letters·Mark SeierstadTaraneh Mirzadegan
Dec 6, 2021·Toxicological Sciences : an Official Journal of the Society of Toxicology·Andrea Ebert, Kai-Uwe Goss
Dec 21, 2021·Journal of Chemical Information and Modeling·Yuliana ZabolotnaAlexandre Varnek
Dec 14, 2021·Journal of Medicinal Chemistry·Serena G PiticchioXavier Barril

❮ Previous
Next ❯

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.

Related Papers

Combinatorial Chemistry & High Throughput Screening
Victor S Lobanov, Dimitris K Agrafiotis
Journal of Molecular Graphics & Modelling
Eric A JamoisMarvin Waldman
Chembiochem : a European Journal of Chemical Biology
Dario Neri
© 2022 Meta ULC. All rights reserved