Literature DB >> 32555379

Crowdsourcing drug discovery for pandemics.

John Chodera1, Alpha A Lee2,3, Nir London4, Frank von Delft5,6,7.   

Abstract

Mesh：

Year:  2020        PMID： 32555379     DOI： 10.1038/s41557-020-0496-2

Source DB:  PubMed          Journal:  Nat Chem        ISSN： 1755-4330            Impact factor:   24.427


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  34 in total

1.  A white-knuckle ride of open COVID drug discovery.

Authors:  Frank von Delft; Mark Calmiano; John Chodera; Ed Griffen; Alpha Lee; Nir London; Tatiana Matviuk; Ben Perry; Matt Robinson; Annette von Delft
Journal:  Nature       Date:  2021-06       Impact factor: 49.962

2.  Biomolecular Simulations in the Time of COVID19, and After.

Authors:  Rommie E Amaro; Adrian J Mulholland
Journal:  Comput Sci Eng       Date:  2020-09-15       Impact factor: 2.080

3.  A Framework for Inferring Epidemiological Model Parameters using Bayesian Nonparametrics.

Authors:  Oliver E Bent; Charles Wachira; Sekou L Remy; William Ogallo; Aisha Walcott-Bryant
Journal:  AMIA Annu Symp Proc       Date:  2022-02-21

Review 4.  Making the collective knowledge of chemistry open and machine actionable.

Authors:  Kevin Maik Jablonka; Luc Patiny; Berend Smit
Journal:  Nat Chem       Date:  2022-04-04       Impact factor: 24.427

5.  Interactive Molecular Dynamics in Virtual Reality Is an Effective Tool for Flexible Substrate and Inhibitor Docking to the SARS-CoV-2 Main Protease.

Authors:  Helen M Deeks; Rebecca K Walters; Jonathan Barnoud; David R Glowacki; Adrian J Mulholland
Journal:  J Chem Inf Model       Date:  2020-11-11       Impact factor: 4.956

6.  Discovery of SARS-CoV-2 main protease inhibitors using a synthesis-directed de novo design model.

Authors:  Aaron Morris; William McCorkindale; The Covid Moonshot Consortium; Nir Drayman; John D Chodera; Savaş Tay; Nir London; Alpha A Lee
Journal:  Chem Commun (Camb)       Date:  2021-06-15       Impact factor: 6.222

7.  Mechanism of inhibition of SARS-CoV-2 Mpro by N3 peptidyl Michael acceptor explained by QM/MM simulations and design of new derivatives with tunable chemical reactivity.

Authors:  Kemel Arafet; Natalia Serrano-Aparicio; Alessio Lodola; Adrian J Mulholland; Florenci V González; Katarzyna Świderek; Vicent Moliner
Journal:  Chem Sci       Date:  2020-11-27       Impact factor: 9.825

8.  Illuminating elite patches of chemical space.

Authors:  Jonas Verhellen; Jeriek Van den Abeele
Journal:  Chem Sci       Date:  2020-09-17       Impact factor: 9.825

9.  SARS-CoV-2 simulations go exascale to predict dramatic spike opening and cryptic pockets across the proteome.

Authors:  Maxwell I Zimmerman; Justin R Porter; Michael D Ward; Sukrit Singh; Neha Vithani; Artur Meller; Upasana L Mallimadugula; Catherine E Kuhn; Jonathan H Borowsky; Rafal P Wiewiora; Matthew F D Hurley; Aoife M Harbison; Carl A Fogarty; Joseph E Coffland; Elisa Fadda; Vincent A Voelz; John D Chodera; Gregory R Bowman
Journal:  Nat Chem       Date:  2021-05-24       Impact factor: 24.427

10.  An automatic pipeline for the design of irreversible derivatives identifies a potent SARS-CoV-2 Mpro inhibitor.

Authors:  Daniel Zaidman; Paul Gehrtz; Mihajlo Filep; Daren Fearon; Ronen Gabizon; Alice Douangamath; Jaime Prilusky; Shirly Duberstein; Galit Cohen; C David Owen; Efrat Resnick; Claire Strain-Damerell; Petra Lukacik; Haim Barr; Martin A Walsh; Frank von Delft; Nir London
Journal:  Cell Chem Biol       Date:  2021-06-25       Impact factor: 8.116
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