ArticleNature2020
An open-source drug discovery platform enables ultra-large virtual screens.
Open access · greenAbstract read
In one paragraph
Article in Nature, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 291 papers.
0numbers the graph read from it
0cells of the map it votes in
291citing papers in PubMed
57.2field-weighted citation impact, top 1% of its field
What it found
Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.
The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
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Who cites it
291 citing papers in PubMed, 620 citations in OpenAlex.
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- Molecular Striptease of a Thiadiazolopyrimidine Hit Yields a Streamlined, Artifact-Free NADPH Mimic for NOX Inhibition.ACS medicinal chemistry letters · 2026Article
- Artificial intelligence and ultra-high performance computing methods and experiments for drug discovery: virtual screening, deep learning, molecular dynamics simulations, ADMET modelling, and experimental validation.Molecular biomedicine · 2026Review
- Pushing the boundaries of virtual screening scale of combinatorial spaces with the V-SYNTHES approach.npj drug discovery · 2026Article
- SMILES2Docking: An Open-Source Desktop Workflow for Ligand Ionization, Stereochemistry-Aware Preparation and Semi-Empirical 3D Refinement.Molecular informatics · 2026Article
- AI-enhanced adaptive virtual screening of large libraries for ligand discovery.Nature biotechnology · 2026Article
- Chemical Distance-Based Acceleration of Large Library Docking with ChemSTEP.ACS central science · 2026Article
- AI-driven drug design: a comprehensive review.Journal of computer-aided molecular design · 2026Review
- Siteomix: a PyMOL plugin for the detection, alignment, and similarity analysis of protein‒ligand binding sites.Journal of computer-aided molecular design · 2026Article
- Computational identification of potential VEGFR2 inhibitors using integrated pharmacophore modeling, QSAR analysis, molecular docking, dynamics simulation, and virtual screening followed by in vitro bioassays.Journal of computer-aided molecular design · 2026Article
- Guiding point-of-care therapeutic drug monitoring through structure-toxicity principles.Chemical science · 2026Article
- New paradigm of q-CAR drug development targeting disease-specific protein conformations.npj drug discovery · 2026Review
- Targeting WEE1 kinase: an integrated machine learning-cheminformatics framework for ultra-large-scale virtual screening and novel inhibitor discovery.Journal of computer-aided molecular design · 2026Article
- Multimodal deep learning with a joint uncertainty quantification scheme for drug-target interaction prediction.Molecular diversity · 2026Article
- EasyDock 1.3: An Automated Pipeline for Molecular Docking.Journal of chemical information and modeling · 2026Article
- Review
231 more citing papers are in PubMed but not listed here.
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
15 authors at 5 institutions in 3 countries.
Christoph GorgullaDepartment of Biological Chemistry and Molecular Pharmacology, Harvard Medical School, Harvard University, Boston, MA, USA. cgorgulla@g.harvard.edu.ORCID http://orcid.org/0000-0001-6986-5270
Andras Boeszoermenyi *Department of Biological Chemistry and Molecular Pharmacology, Harvard Medical School, Harvard University, Boston, MA, USA.ORCID http://orcid.org/0000-0001-9810-7241
Zi-Fu Wang *Department of Biological Chemistry and Molecular Pharmacology, Harvard Medical School, Harvard University, Boston, MA, USA.
Patrick D FischerDepartment of Biological Chemistry and Molecular Pharmacology, Harvard Medical School, Harvard University, Boston, MA, USA.ORCID http://orcid.org/0000-0003-4160-5295
Paul W CooteDepartment of Biological Chemistry and Molecular Pharmacology, Harvard Medical School, Harvard University, Boston, MA, USA.
Krishna M Padmanabha DasDepartment of Biological Chemistry and Molecular Pharmacology, Harvard Medical School, Harvard University, Boston, MA, USA.ORCID http://orcid.org/0000-0002-0116-4256
Yehor S MaletsEnamine, Kyiv, Ukraine.ORCID http://orcid.org/0000-0002-3029-3065
Dmytro S RadchenkoEnamine, Kyiv, Ukraine.ORCID http://orcid.org/0000-0001-5444-7754
Yurii S MorozNational Taras Shevchenko University of Kyiv, Kyiv, Ukraine.ORCID http://orcid.org/0000-0001-6073-002X
David A ScottDepartment of Biological Chemistry and Molecular Pharmacology, Harvard Medical School, Harvard University, Boston, MA, USA.ORCID http://orcid.org/0000-0003-3243-528X
Konstantin FackeldeyZuse Institute Berlin, Berlin, Germany.ORCID http://orcid.org/0000-0002-4373-3672
Moritz HoffmannDepartment of Mathematics and Computer Science, Freie Universität Berlin, Berlin, Germany.ORCID http://orcid.org/0000-0002-9533-8586
Iryna IavniukEnamine, Kyiv, Ukraine.ORCID http://orcid.org/0000-0002-9006-4010
Gerhard WagnerDepartment of Biological Chemistry and Molecular Pharmacology, Harvard Medical School, Harvard University, Boston, MA, USA.
Haribabu ArthanariDepartment of Biological Chemistry and Molecular Pharmacology, Harvard Medical School, Harvard University, Boston, MA, USA. hari@hms.harvard.edu.ORCID http://orcid.org/0000-0002-7281-1289
Harvard University · USTaras Shevchenko National University of Kyiv · UAEnamine (Ukraine) · UAFreie Universität Berlin · DEZuse Institute Berlin · DE
Funding
STRUCTURE BASIS OF IMMUNE-CELL SURFACE RECEPTOR FUNCTIONR01AI037581 · NIAID · HARVARD UNIVERSITY (MEDICAL SCHOOL) · PI WAGNER, GERHARD · 1996 to 2021
$6.7MCONTROL AND ACTIVATION OF THE TUMOR NECROSIS FACTOR RECEPTORSR01AI150709 · NIAID · HARVARD MEDICAL SCHOOL · PI WAGNER, GERHARD, WU, HAO · 2020 to 2024
$4.0MRoles of Eukaryotic Translation Initiation Factors in Gene ExpressionR01CA200913 · NCI · HARVARD MEDICAL SCHOOL · PI WAGNER, GERHARD · 2016 to 2020
$2.3MNext Generation Solution NMR Techniques for GPCR Structure, Dynamics and FunctionR01GM129026 · NIGMS · HARVARD MEDICAL SCHOOL · PI WAGNER, GERHARD · 2018 to 2021
$2.0MAustrian Science Fund FWF J 3872NCI NIH HHS R01 CA200913NIAID NIH HHS R01 AI037581NIAID NIH HHS R01 AI150709NIGMS NIH HHS R01 GM129026NIH HHS AI037581NIH HHS CA200913NIH HHS GM129026
Abstract
On average, an approved drug currently costs US$2-3 billion and takes more than 10 years to develop
Indexed as
SoftwareUser-Computer InterfaceAccess to InformationAutomationCloud ComputingComputer SimulationDatabases, ChemicalDrug DiscoveryDrug Evaluation, PreclinicalKelch-Like ECH-Associated Protein 1LigandsMolecular Docking SimulationMolecular Targeted TherapyNF-E2-Related Factor 2Reproducibility of ResultsThermodynamicsKEAP1 protein, humanKelch-Like ECH-Associated Protein 1LigandsNFE2L2 protein, humanNF-E2-Related Factor 2
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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.