ArticleNature2022
Synthon-based ligand discovery in virtual libraries of over 11 billion compounds.
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Article in Nature, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 213 papers, 1 of them a synthesis that pooled it.
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213citing papers in PubMed, 1 pooled it
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Who cites it
213 citing papers in PubMed, 1 synthesis or guideline pooled it.
- Meta-analysis and review of in silico methods in drug discovery - part 1: technological evolution and trends from big data to chemical space.The pharmacogenomics journal · 2025Pooled it
- Article
- Syndirella: synthesis-directed fragment elaboration enables extensive and cost-effective binding site exploration beyond catalog compounds.Chemical science · 2026Article
- Robots and Minimal, Physics-Informed Features: A Hybrid Framework for Enzyme Catalysis.Advanced science (Weinheim, Baden-Wurttemberg, Germany) · 2026Article
- Big Data and Artificial Intelligence in Cancer Drug Discovery: Promise, Challenges, and Emerging Opportunities.Cancers · 2026Review
- 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
- Chemical Distance-Based Acceleration of Large Library Docking with ChemSTEP.ACS central science · 2026Article
- New paradigm of q-CAR drug development targeting disease-specific protein conformations.npj drug discovery · 2026Review
- Circumventing the Synthesizability Problem in Generative Molecular Design.Journal of chemical information and modeling · 2026Article
- Modeling the Sensitivity of Large-Scale Virtual Screening to Scoring Function Accuracy, Artifacts, and Library Composition.Journal of chemical information and modeling · 2026Article
- Library Docking for Cannabinoid-2 Receptor Ligands.Journal of medicinal chemistry · 2026Article
- Automated Parallel Synthesis Accelerates Virtual Screening Hit Discovery.Journal of the American Chemical Society · 2026Article
- Prioritizing neuroactive ligands using motif-guided virtual discovery and zebrafish profiling.npj drug discovery · 2026Article
- Deep docking, part 2: an amplified DDU platform for ultra-large virtual screening.Chemical science · 2026Article
- V-SYNTHES2-the next generation tool for structure-based virtual screening of giga-scale chemical spaces.npj drug discovery · 2026Article
- Structure-guided compound prioritization strategy for virtual screening identifies putative binders for the nuclear receptor LRH-1.bioRxiv : the preprint server for biology · 2026Article
- The (r)evolution of chemical space and molecular modeling: a time-resolved perspective.Journal of computer-aided molecular design · 2026Review
- Generating multimillion chemical space based on the Ugi four-center three-component reaction with oxocarboxylic acids.Molecular diversity · 2026Article
- The Selectivity Implications of Docking Libraries with Greater and Lesser Similarities to Bio-like Molecules.Journal of medicinal chemistry · 2026Article
153 more citing papers are in PubMed but not listed here.
Corrections and comments
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Authors and funding
20 authors.
Arman A Sadybekov *Department of Quantitative and Computational Biology, University of Southern California, Los Angeles, CA, USA.ORCID http://orcid.org/0000-0002-0573-4738
Anastasiia V Sadybekov *Department of Quantitative and Computational Biology, University of Southern California, Los Angeles, CA, USA.ORCID http://orcid.org/0000-0003-3925-983X
Yongfeng Liu *Department of Pharmacology, School of Medicine, University of North Carolina, Chapel Hill, NC, USA.ORCID http://orcid.org/0000-0002-8649-7892
Christos Iliopoulos-Tsoutsouvas *Center for Drug Discovery, Department of Pharmaceutical Sciences, Northeastern University, Boston, MA, USA.
Xi-Ping HuangDepartment of Pharmacology, School of Medicine, University of North Carolina, Chapel Hill, NC, USA.
Julie PickettDepartment of Pharmacology, School of Medicine, University of North Carolina, Chapel Hill, NC, USA.ORCID http://orcid.org/0000-0002-9535-8528
Blake HouserDepartment of Chemistry, Bridge Institute, USC Michelson Center for Convergent Biosciences, University of Southern California, Los Angeles, CA, USA.
Nilkanth PatelDepartment of Quantitative and Computational Biology, University of Southern California, Los Angeles, CA, USA.
Ngan K TranCenter for Drug Discovery, Department of Pharmaceutical Sciences, Northeastern University, Boston, MA, USA.
Fei TongCenter for Drug Discovery, Department of Pharmaceutical Sciences, Northeastern University, Boston, MA, USA.
Nikolai ZvonokCenter for Drug Discovery, Department of Pharmaceutical Sciences, Northeastern University, Boston, MA, USA.
Manish K JainDepartment of Pharmacology, School of Medicine, University of North Carolina, Chapel Hill, NC, USA.ORCID http://orcid.org/0000-0001-8173-3326
Olena SavychEnamine Ltd, Kyiv, Ukraine.
Dmytro S RadchenkoEnamine Ltd, Kyiv, Ukraine.ORCID http://orcid.org/0000-0001-5444-7754
Spyros P NikasCenter for Drug Discovery, Department of Pharmaceutical Sciences, Northeastern University, Boston, MA, USA.
Nicos A PetasisDepartment of Chemistry, Bridge Institute, USC Michelson Center for Convergent Biosciences, University of Southern California, Los Angeles, CA, USA.ORCID http://orcid.org/0000-0002-8864-4446
Yurii S MorozTaras Shevchenko National University of Kyiv, Kyiv, Ukraine.ORCID http://orcid.org/0000-0001-6073-002X
Bryan L RothDepartment of Pharmacology, School of Medicine, University of North Carolina, Chapel Hill, NC, USA. bryan_roth@med.unc.edu.ORCID http://orcid.org/0000-0002-0561-6520
Alexandros MakriyannisCenter for Drug Discovery, Department of Pharmaceutical Sciences, Northeastern University, Boston, MA, USA. a.makriyannis@northeastern.edu.ORCID http://orcid.org/0000-0003-3272-3687
Vsevolod KatritchDepartment of Quantitative and Computational Biology, University of Southern California, Los Angeles, CA, USA. katritch@usc.edu.ORCID http://orcid.org/0000-0003-3883-4505
Funding
Illuminating the Druggable GPCR-omeU24DK116195 · NIDDK · UNIV OF NORTH CAROLINA CHAPEL HILL · PI ROTH, BRYAN L., SHOICHET, BRIAN K · 2017 to 2022
$14.3MMolecular Details of Psychoactive Drug ActionsR01MH112205 · NIMH · UNIV OF NORTH CAROLINA CHAPEL HILL · PI Bryan L. Roth, Brian K Shoichet · 2017 to 2026
$6.1MMechanistic insights into LSD actions at 5-HT2A serotonin receptorsR37DA045657 · NIDA · UNIV OF NORTH CAROLINA CHAPEL HILL · PI Bryan L. Roth · 2018 to 2026
$5.8MStructure and Function of CB2 ReceptorR01DA045020 · NIDA · NORTHEASTERN UNIVERSITY · PI BOHN, LAURA M., KATRITCH, VSEVOLOD · 2017 to 2021
$3.9MStructure Function of CB1 Cannabinoid ReceptorR01DA041435 · NIDA · UNIVERSITY OF SOUTHERN CALIFORNIA · PI KATRITCH, VSEVOLOD, MAKRIYANNIS, ALEXANDROS · 2016 to 2020
$3.6MCBI: Chemistry Biology InterfaceT32GM118289 · NIGMS · UNIVERSITY OF SOUTHERN CALIFORNIA · PI FORSBURG, SUSAN L · 2016 to 2020
$1.2MNIDA NIH HHS R01 DA041435NIDA NIH HHS R01 DA045020NIDA NIH HHS R37 DA045657NIDDK NIH HHS U24 DK116195NIGMS NIH HHS T32 GM118289NIMH NIH HHS R01 MH112205
Abstract
Structure-based virtual ligand screening is emerging as a key paradigm for early drug discovery owing to the availability of high-resolution target structures
Indexed as
AlgorithmsCombinatorial Chemistry TechniquesDrug DiscoveryLibraries, DigitalLigandsMolecular Docking Simulationrho-Associated KinasesLigandsrho-Associated Kinases
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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.