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SHAFTS: A Hybrid Approach for 3D Molecular Similarity Calculation. 1. Method and Assessment of Virtual Screening
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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What do we know and when do we know it?
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Managing bias in ROC curves
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Community benchmarks for virtual screening
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Further Development of Reduced Graphs for Identifying Bioactive Compounds
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Molecular Similarity Searching Using Atom Environments, Information-Based Feature Selection, and a Naïve Bayesian Classifier
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Discovery, evaluation and mechanism study of WDR5-targeted small molecular inhibitors for neuroblastoma
inferred← citeshttps://doi.org/10.1038/s41401-024-01444-zopenalex-snapshot
MAI-TargetFisher: A proteome-wide drug target prediction method synergetically enhanced by artificial intelligence and physical modeling
inferred← citeshttps://doi.org/10.1038/s41586-020-2223-yopenalex-snapshot
Structure of Mpro from SARS-CoV-2 and discovery of its inhibitors
inferred← citeshttps://doi.org/10.1038/s41598-017-04184-9openalex-snapshot
Structure-Guided Design of C4-alkyl-1,4-dihydro-2H-pyrimido[4,5-d][1,3]oxazin-2-ones as Potent and Mutant-Selective Epidermal Growth Factor Receptor (EGFR) L858R/T790M Inhibitors
inferred← citeshttps://doi.org/10.1038/s41598-018-22354-1openalex-snapshot
Use of quercetin in animal feed: effects on the P-gp expression and pharmacokinetics of orally administrated enrofloxacin in chicken
inferred← citeshttps://doi.org/10.1038/s42256-026-01250-8openalex-snapshot
Bridging three-dimensional molecular structures and artificial intelligence with a conformation description language
inferred← citeshttps://doi.org/10.1038/s44386-024-00003-0openalex-snapshot
Augmented BindingNet dataset for enhanced ligand binding pose predictions using deep learning
inferred← citeshttps://doi.org/10.1038/s44386-025-00017-2openalex-snapshot
Recent advances in molecular representation methods and their applications in scaffold hopping
inferred← citeshttps://doi.org/10.1039/c2ob26081fopenalex-snapshot
Development of a novel class of B-RafV600E-selective inhibitors through virtual screening and hierarchical hit optimization
inferred← citeshttps://doi.org/10.1039/c5mb00476dopenalex-snapshot
Recognizing drug targets using evolutionary information: implications for repurposing FDA-approved drugs against Mycobacterium tuberculosis H37Rv
inferred← citeshttps://doi.org/10.1039/c5md00090dopenalex-snapshot
Discovery of TRAF-2 and NCK-interacting kinase (TNIK) inhibitors by ligand-based virtual screening methods
inferred← citeshttps://doi.org/10.1039/c5md00469aopenalex-snapshot
Isoindole-1,3-dione derivatives as RSK2 inhibitors: synthesis, molecular docking simulation and SAR analysis
inferred← citeshttps://doi.org/10.1039/c6md00179copenalex-snapshot
Structure-based design of potent human dihydroorotate dehydrogenase inhibitors as anticancer agents
inferred← citeshttps://doi.org/10.1039/c6md00261gopenalex-snapshot
The discovery of new plant activators and scaffolds with potential induced systemic resistance: from jasmonic acid to pyrrolidone
inferred← citeshttps://doi.org/10.1039/c6ob01248eopenalex-snapshot
Identification of novel small-molecule inhibitors targeting menin–MLL interaction, repurposing the antidiarrheal loperamide
inferred← citeshttps://doi.org/10.1039/c9ra06892aopenalex-snapshot
3(2 H )-pyridazinone derivatives: a new scaffold for novel plant activators
inferred← citeshttps://doi.org/10.1039/d1dd00011jopenalex-snapshot
MPSM-DTI: prediction of drug–target interaction via machine learning based on the chemical structure and protein sequence
inferred← citeshttps://doi.org/10.1039/d6sc04105aopenalex-snapshot
RingKin: portraying the vast macrocyclic chemical universe surrounding kinase drugs
inferred← citeshttps://doi.org/10.1049/ntw2.12021openalex-snapshot
Automating the Indian transportation system through intelligent searching and retrieving with Amazon Elastic Compute Cloud
inferred← citeshttps://doi.org/10.1063/1.5110816openalex-snapshot
Prediction of potential targets of traditional Chinese medicine based on machine learning
inferred← citeshttps://doi.org/10.1073/pnas.2407493121openalex-snapshot
Tamsulosin ameliorates bone loss by inhibiting the release of Cl − through wedging into an allosteric site of TMEM16A
inferred← citeshttps://doi.org/10.1074/jbc.ra118.001803openalex-snapshot
In silico and crystallographic studies identify key structural features of biliverdin IXβ reductase inhibitors having nanomolar potency
inferred← citeshttps://doi.org/10.1080/01635581.2019.1631858openalex-snapshot
Triterpenoids Extracted fromRhus chinensis MillAct Against Colorectal Cancer by Inhibiting Enzymes in Glycolysis and Glutaminolysis: Network Analysis and Experimental Validation
inferred← citeshttps://doi.org/10.1080/07391102.2012.732341openalex-snapshot
A novel and efficient ligand-based virtual screening approach using the HWZ scoring function and an enhanced shape-density model
inferred← citeshttps://doi.org/10.1080/07391102.2015.1060161openalex-snapshot
Identification of new candidate drugs for lung cancer using chemical–chemical interactions, chemical–protein interactions and a K-means clustering algorithm
inferred← citeshttps://doi.org/10.1080/07391102.2020.1799864openalex-snapshot
Valorisation of stachysetin from cultivated Stachys iva Griseb. as anti-diabetic agent: a multi-spectroscopic and molecular docking approach
inferred← citeshttps://doi.org/10.1080/0886022x.2025.2526688openalex-snapshot
Analysis of potential targets of 20S-protopanaxadiol on diabetic nephropathy based on network pharmacology, molecular docking, and experimental validation
inferred← citeshttps://doi.org/10.1093/bib/bbaa034openalex-snapshot
Virtual screening web servers: designing chemical probes and drug candidates in the cyberspace
inferred← citeshttps://doi.org/10.1093/bib/bbab231openalex-snapshot
A comprehensive comparative assessment of 3D molecular similarity tools in ligand-based virtual screening
inferred← citeshttps://doi.org/10.1093/bib/bbac087openalex-snapshot
FitDock: protein–ligand docking by template fitting
inferred← citeshttps://doi.org/10.1093/bib/bbaf620openalex-snapshot
Evaluation of single-template ligand-based methods for the discovery of small-molecule nucleic acid binders
inferred← citeshttps://doi.org/10.1093/bib/bbx125openalex-snapshot
Web-based drug repurposing tools: a survey
inferred← citeshttps://doi.org/10.1093/bioinformatics/btae105openalex-snapshot
SENSAAS-Flex: a joint optimization approach for aligning 3D shapes and exploring the molecular conformation space
inferred← citeshttps://doi.org/10.1093/bioinformatics/bts651openalex-snapshot
PTID: an integrated web resource and computational tool for agrochemical discovery
inferred← citeshttps://doi.org/10.1093/bioinformatics/btt270openalex-snapshot
ChemMapper: a versatile web server for exploring pharmacology and chemical structure association based on molecular 3D similarity method
inferred← citeshttps://doi.org/10.1093/bioinformatics/btt475openalex-snapshot
fmcsR: mismatch tolerant maximum common substructure searching in R
inferred← citeshttps://doi.org/10.1093/bioinformatics/btt540openalex-snapshot
Shaping the interaction landscape of bioactive molecules
inferred← citeshttps://doi.org/10.1093/nar/gku293openalex-snapshot
SwissTargetPrediction: a web server for target prediction of bioactive small molecules
inferred← citeshttps://doi.org/10.1101/2023.12.14.571629openalex-snapshot
Conformational Space Profile Enhances Generic Molecular Representation Learning
inferred← citeshttps://doi.org/10.1101/2025.04.10.648110openalex-snapshot
OBE-DB: A Computational Tool and Web Server for the Prediction of Antiobesity Drugs
inferred← citeshttps://doi.org/10.1101/2025.05.07.652440openalex-snapshot
Bridging 3D Molecular Structures and Artificial Intelligence by a Conformation Description Language
inferred← citeshttps://doi.org/10.1109/icndc.2012.16openalex-snapshot
Application of Parallel Computing on Large Scale Atmospheric Nucleation
inferred← citeshttps://doi.org/10.1111/cbdd.13047openalex-snapshot
Discovery of alkyl bis(oxy)dibenzimidamide derivatives as novel protein arginine methyltransferase 1 ( PRMT 1) inhibitors
inferred← citeshttps://doi.org/10.1111/cbdd.13430openalex-snapshot
Med PS erver: A database for identification of therapeutic targets and novel leads pertaining to natural products
inferred← citeshttps://doi.org/10.1155/2013/256782openalex-snapshot
Predicting the Drug Safety for Traditional Chinese Medicine through a Comparative Analysis of Withdrawn Drugs Using Pharmacological Network
inferred← citeshttps://doi.org/10.1155/2014/512081openalex-snapshot
Systematic Analysis of the Multiple Bioactivities of Green Tea through a Network Pharmacology Approach
inferred← citeshttps://doi.org/10.1186/1758-2946-6-28openalex-snapshot
iDrug: a web-accessible and interactive drug discovery and design platform
inferred← citeshttps://doi.org/10.1186/s13321-020-00462-3openalex-snapshot
Maximum common property: a new approach for molecular similarity
inferred← citeshttps://doi.org/10.1208/s12248-018-0216-7openalex-snapshot
Computational Fragment-Based Drug Design: Current Trends, Strategies, and Applications
inferred← citeshttps://doi.org/10.1360/ssc-2025-0118openalex-snapshot
Method development for potential drug target identification and drug discovery
inferred← citeshttps://doi.org/10.1371/journal.pone.0301396openalex-snapshot
Insights into the computer-aided drug design and discovery based on anthraquinone scaffold for cancer treatment: A systematic review
inferred← citeshttps://doi.org/10.1517/17460441.2015.1082543openalex-snapshot
Using quantitative systems pharmacology for novel drug discovery
inferred← citeshttps://doi.org/10.15388/20-infor424openalex-snapshot
Optimizing Electrostatic Similarity for Virtual Screening: A New Methodology
inferred← citeshttps://doi.org/10.2174/15680266113139990028openalex-snapshot
Recent Trends and Future Prospects in Computational GPCR Drug Discovery: From Virtual Screening to Polypharmacology
inferred← citeshttps://doi.org/10.2174/1573406417666210608143128openalex-snapshot
Potential Biological Targets Prediction, ADME Profiling, and Molecular Docking Studies of Novel Steroidal Products from Cunninghamella blakesleana
inferred← citeshttps://doi.org/10.3389/fchem.2018.00057openalex-snapshot
Computer-Aided Drug Design in Epigenetics
inferred← citeshttps://doi.org/10.3389/fchem.2018.00315openalex-snapshot
Advances in the Development of Shape Similarity Methods and Their Application in Drug Discovery
inferred← citeshttps://doi.org/10.3389/fchem.2021.662688openalex-snapshot
Applications of Virtual Screening in Bioprospecting: Facts, Shifts, and Perspectives to Explore the Chemo-Structural Diversity of Natural Products
inferred← citeshttps://doi.org/10.3389/fphar.2019.01675openalex-snapshot
Applying Machine Learning to Ultrafast Shape Recognition in Ligand-Based Virtual Screening
inferred← citeshttps://doi.org/10.3389/fphar.2022.956501openalex-snapshot
AMTDB: A comprehensive database of autophagic modulators for anti-tumor drug discovery
inferred← citeshttps://doi.org/10.3390/antiox11112268openalex-snapshot
ANTIAGE-DB: A Database and Server for the Prediction of Anti-Aging Compounds Targeting Elastase, Hyaluronidase, and Tyrosinase
inferred← citeshttps://doi.org/10.3390/biom11040580openalex-snapshot
A Comprehensive Review of Cholinesterase Modeling and Simulation
inferred← citeshttps://doi.org/10.3390/ijms222212320openalex-snapshot
Dissimilar Ligands Bind in a Similar Fashion: A Guide to Ligand Binding-Mode Prediction with Application to CELPP Studies
inferred← citeshttps://doi.org/10.3390/kinasesphosphatases1020008openalex-snapshot
Recent Advancements in Computational Drug Design Algorithms through Machine Learning and Optimization
inferred← citeshttps://doi.org/10.3390/m1029openalex-snapshot
Ethyl 4-(2-fluorophenyl)-6-methyl-2-thioxo-1-(p-tolyl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate
inferred← citeshttps://doi.org/10.3390/molecules200712841openalex-snapshot
Three-Dimensional Compound Comparison Methods and Their Application in Drug Discovery
inferred← citeshttps://doi.org/10.3390/molecules26113151openalex-snapshot
Anti-Ageing Potential of S. euboea Heldr. Phenolics
inferred← citeshttps://doi.org/10.3390/molecules27092829openalex-snapshot
Chemical Diversity and Potential Target Network of Woody Peony Flower Essential Oil from Eleven Representative Cultivars (Paeonia × suffruticosa Andr.)
inferred← citeshttps://doi.org/10.3390/molecules29040832openalex-snapshot
Recent Progress of Protein Tertiary Structure Prediction
inferred← citeshttps://doi.org/10.3390/pharmaceutics15051414openalex-snapshot
Virtual Screening-Based Study of Novel Anti-Cancer Drugs Targeting G-Quadruplex
inferred← citeshttps://doi.org/10.35652/igjps.2022.12006openalex-snapshot
A Review on Computational Software Tools for Drug Design and Discovery
inferred← citeshttps://doi.org/10.4103/wjtcm.wjtcm_18_18openalex-snapshot
Exploring the pathways and targets of Shexiang Baoxin pill for coronary heart disease through a network pharmacology approach
inferred← citeshttps://doi.org/10.4155/fmc-2018-0076openalex-snapshot
A Review of Ligand-Based Virtual Screening Web Tools and Screening Algorithms in Large Molecular Databases in the Age of Big Data
inferred← citeshttps://doi.org/10.52214/cusj.v16i.12940openalex-snapshot
Exploring the “Cascade Effect” of AEBSF on Reduced Glioblastoma Proliferation
inferred← citeshttps://doi.org/10.5897/ajpp2015.4383openalex-snapshot
Synthesis of Cu(II) complex with schiff bases derived from aryl-S-benzyildithiocarbazate: Antimicrobial activity and in silico biological properties evaluations
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