ArticleACS central science2021
Potent Noncovalent Inhibitors of the Main Protease of SARS-CoV-2 from Molecular Sculpting of the Drug Perampanel Guided by Free Energy Perturbation Calculations.
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Article in ACS central science, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 144 papers.
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144citing papers in PubMed
33.5field-weighted citation impact, top 1% of its field
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Who cites it
144 citing papers in PubMed, 255 citations in OpenAlex.
- Investigating the Binding Mode of a Naphthol-Based Inhibitor Targeting SARS-CoV-2 Main Protease.ChemMedChem · 2026Article
- Recent Advances in the Design of Inhibitors Targeting the Viral Entry and Replication of the SARS-CoV-2 Virus, Driven by In Silico Approaches.Molecules (Basel, Switzerland) · 2026Review
- SmileyLlama: modifying large language models for directed chemical space exploration.Nature computational science · 2026Article
- A Novel Covalent Inhibitor Fragment for the SARS-CoV-2 Main Protease Identified by Target-Specific Deep Learning.ACS chemical biology · 2026Article
- Novel Competitive, Nonpeptidic, SARS-CoV‑2 MACS medicinal chemistry letters · 2026Article
- Nicotine-Inspired, De Novo-Designed SARS-CoV-2 Main Protease Inhibitors Reveal Unique Chemistry for Covalently Conjugating Both Cysteine and Histidine Residues in the Catalytic Dyad.Journal of the American Chemical Society · 2026Article
- Structure- and Ligand-Based Discovery of Novel 3-Chymotrypsin-Like Protease Nonpeptidomimetic Hits.ChemMedChem · 2026Article
- Antiviral drug discovery and development: challenges and future directions.Signal transduction and targeted therapy · 2026Review
- BindFlow: A Free, User-Friendly Pipeline for Absolute Binding Free Energy Calculations Using Free Energy Perturbation or MM(PB/GB)SA.Journal of chemical theory and computation · 2026Article
- Mutation-Induced Resistance of SARS-CoV-2 MInternational journal of molecular sciences · 2026Article
- Leak Proof PDBBind: A Reorganized Data Set of Protein-Ligand Complexes for More Generalizable Binding Affinity Prediction.The journal of physical chemistry. B · 2026Article
- In silico-driven protocol for hit-to-lead optimization: a case study on PDE9A inhibitors.Journal of computer-aided molecular design · 2025Article
- SynLlama: Generating Synthesizable Molecules and Their Analogs with Large Language Models.ACS central science · 2025Article
- SynLlama: Generating Synthesizable Molecules and Their Analogs with Large Language Models.ArXiv · 2025Article
- Polaris Challenge: Data-Driven Priors to Improve Docking for Pose Prediction.Journal of chemical information and modeling · 2025Article
- Discovery of the Clinical CandidateJournal of medicinal chemistry · 2025Article
- Targeting RNA with small molecules using state-of-the-art methods provides highly predictive affinities of riboswitch inhibitors.Communications biology · 2025Article
- Article
- Guided multi-objective generative AI to enhance structure-based drug design.Chemical science · 2025Article
- A Reflection on the Use of Molecular Simulation to Respond to SARS-CoV-2 Pandemic Threats.The journal of physical chemistry letters · 2025Review
84 more citing papers are in PubMed but not listed here.
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Authors and funding
16 authors at 1 institution in 1 country.
Chun-Hui ZhangDepartment of Chemistry, Yale University, New Haven, Connecticut 06520-8107, United States.
Elizabeth A StoneDepartment of Chemistry, Yale University, New Haven, Connecticut 06520-8107, United States.
Maya DeshmukhDepartment of Pharmacology, Yale University School of Medicine, New Haven, Connecticut 06520-8066, United States.
Joseph A IppolitoDepartment of Chemistry, Yale University, New Haven, Connecticut 06520-8107, United States.
Mohammad M GhahremanpourDepartment of Chemistry, Yale University, New Haven, Connecticut 06520-8107, United States.
Julian Tirado-RivesDepartment of Chemistry, Yale University, New Haven, Connecticut 06520-8107, United States.
Krasimir A SpasovDepartment of Pharmacology, Yale University School of Medicine, New Haven, Connecticut 06520-8066, United States.
Shuo ZhangDepartment of Microbial Pathogenesis, Yale University School of Medicine, New Haven, Connecticut 06536-0812, United States.
Yuka TakeoDepartment of Microbial Pathogenesis, Yale University School of Medicine, New Haven, Connecticut 06536-0812, United States.
Shalley N KudalkarDepartment of Pharmacology, Yale University School of Medicine, New Haven, Connecticut 06520-8066, United States.
Zhuobin LiangDepartment of Molecular, Cellular and Developmental Biology, Yale University, New Haven, Connecticut 06520, United States.
Farren IsaacsDepartment of Molecular, Cellular and Developmental Biology, Yale University, New Haven, Connecticut 06520, United States.
Brett LindenbachDepartment of Microbial Pathogenesis, Yale University School of Medicine, New Haven, Connecticut 06536-0812, United States.
Scott J MillerDepartment of Chemistry, Yale University, New Haven, Connecticut 06520-8107, United States.
Karen S AndersonDepartment of Pharmacology, Yale University School of Medicine, New Haven, Connecticut 06520-8066, United States.
William L JorgensenDepartment of Chemistry, Yale University, New Haven, Connecticut 06520-8107, United States.
Yale University · US
Funding
X-ray Scattering Technology CoreP30GM133893 · NIGMS · BROOKHAVEN SCIENCE ASSOC-BROOKHAVEN LAB · PI Sean McSweeney · 2019 to 2026
$38.6MUser Training and OutreachP30GM124165 · NIGMS · CORNELL UNIVERSITY · PI Nozomi Ando, J Christopher Fromme · 2018 to 2026
$34.2MMedical Scientist Training ProgramT32GM136651 · NIGMS · YALE UNIVERSITY · PI BARBARA I KAZMIERCZAK · 2020 to 2026
$16.5MPREDOCTORAL PROGRAM IN BIOPHYSICST32GM008283 · NIGMS · YALE UNIVERSITY · PI XIONG, YONG · 1988 to 2022
$10.5MPOTENTIAL FUNCTIONS FOR WATER PROTEIN INTERACTIONSR01GM032136 · NIGMS · YALE UNIVERSITY · PI JORGENSEN, WILLIAM L. · 1985 to 2023
$8.2MSite-Selective Catalysis for Bioactive Scaffold DiversificationR35GM132092 · NIGMS · YALE UNIVERSITY · PI Scott J Miller · 2019 to 2026
$6.3MMolecular determinants of hepatitis C virus assemblyR01AI087925 · NIAID · YALE UNIVERSITY · PI LINDENBACH, BRETT D. · 2010 to 2020
$4.1MPredoctoral Program in BiophysicsT32GM149438 · NIGMS · YALE UNIVERSITY · PI Yong Xiong, Elsa Chui Ying Yan · 2023 to 2026
$2.6MPixel Array Detector for Macromolecular CrystallographyS10OD021527 · OD · CORNELL UNIVERSITY · PI EALICK, STEVEN E · 2016 to 2016
$2.0MUpgrade of a home source macromolecular X-ray diffraction system.S10OD018007 · OD · YALE UNIVERSITY · PI BOGGON, TITUS JONATHON · 2014 to 2014
$460kNIAID NIH HHS R01 AI087925NIGMS NIH HHS P30 GM124165NIGMS NIH HHS P30 GM133893NIGMS NIH HHS R01 GM032136NIGMS NIH HHS R35 GM132092NIGMS NIH HHS T32 GM008283NIGMS NIH HHS T32 GM136651NIGMS NIH HHS T32 GM149438NIH HHS S10 OD018007NIH HHS S10 OD021527
Abstract
Starting from our previous finding of 14 known drugs as inhibitors of the main protease (M
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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.