ReviewBiophysical reviews2017
Software for molecular docking: a review.
Review in Biophysical reviews, 2017. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 459 papers, 2 of them syntheses that pooled it.
What it found
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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
459 citing papers in PubMed, 2 syntheses or guidelines pooled it, 1,421 citations in OpenAlex.
- Tart cherry intake and serum uric acid: Meta-analysis of randomized controlled trials and evidence from network pharmacology.Asia Pacific journal of clinical nutrition · 2026Pooled it
- Advancing rational pesticide development against Drosophila suzukii: bioinformatics tools and applications-a systematic review.Journal of molecular modeling · 2024Pooled it
- α-Mangostin attenuatesVirulence · 2026Article
- Article
- AI Accelerated Chemical Screening Integrates ChemBERTa to Identify Repositionable CASP4 Inhibitors via MD Simulations and MM/PBSA Analysis.Journal of chemical information and modeling · 2026Article
- Novel Peptide-Triazole Conjugates: Strategic Synthesis, Antimicrobial Properties, and Molecular Docking Study.Journal of peptide science : an official publication of the European Peptide Society · 2026Article
- Carotenoid-Rich Pigment Extract From Micrococcus terreus SK34 Induces Apoptosis in SH-SY5Y Neuroblastoma Cells: Integrated Metabolomic, Molecular Docking, and Experimental Validation.MicrobiologyOpen · 2026Article
- Improving aptamer binding affinity for HN protein of newcastle disease virus: molecular dynamics simulations and MM/GBSA calculations studies.Molecular diversity · 2026Article
- Persistent Local Laplacian Prediction of Protein-Ligand Binding Affinities.Journal of chemical information and modeling · 2026Article
- Efficient Discovery of Potent AKR1B10 Inhibitors Using Co-folding Model Boltz-2.Journal of chemical information and modeling · 2026Article
- Article
- Virtual Screening and Molecular Dynamics Simulations Identifying Natural Product-Derived Cathepsin K Inhibitors as Potential Therapeutics for Osteoporosis.International journal of molecular sciences · 2026Article
- Docking-based virtual screening: Past, present, and future.Biophysical journal · 2026Review
- Antimicrobial peptides as computational candidates for SARS-CoV-2 papain-like protease inhibition.Scientific reports · 2026Article
- Data driven selection of consensus docking pipelines for structure based hit identification.npj drug discovery · 2026Article
- Multiomics, pharmacogenomic, and structural characterization of NCCRP1 as a candidate therapeutic target in ovarian cancer.Naunyn-Schmiedeberg's archives of pharmacology · 2026Article
- Systems Biology and Structure-Based In Silico Evaluations of Quercetin-Psychobiotic Interactions for the Management of Depression.Pharmaceuticals (Basel, Switzerland) · 2026Article
- Beyond the flat screen: evaluating virtual reality as a complementary tool for molecular docking in drug discovery.Journal of computer-aided molecular design · 2026Review
- Antioxidant and Antihypertensive Activities of Ficus exasperata Vahl Leaves: Integrated In Vitro Evaluation and In Silico Multi-Target Mechanistic Insights.Chemistry & biodiversity · 2026Article
- Synthesis and in Silico Evaluation of Novel Triazolone-Derived Naphthalene-2-Sulfonates, Evaluation of Potential Antiproliferative Agents and Enzyme Inhibitory Activities.Biotechnology and applied biochemistry · 2026Article
399 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
3 authors at 2 institutions in 2 countries.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Molecular docking methodology explores the behavior of small molecules in the binding site of a target protein. As more protein structures are determined experimentally using X-ray crystallography or nuclear magnetic resonance (NMR) spectroscopy, molecular docking is increasingly used as a tool in drug discovery. Docking against homology-modeled targets also becomes possible for proteins whose structures are not known. With the docking strategies, the druggability of the compounds and their specificity against a particular target can be calculated for further lead optimization processes. Molecular docking programs perform a search algorithm in which the conformation of the ligand is evaluated recursively until the convergence to the minimum energy is reached. Finally, an affinity scoring function, ΔG [U total in kcal/mol], is employed to rank the candidate poses as the sum of the electrostatic and van der Waals energies. The driving forces for these specific interactions in biological systems aim toward complementarities between the shape and electrostatics of the binding site surfaces and the ligand or substrate.
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What OpenQuestion holds
Registered trials
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.