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Benchmark Data Sets for Structure-Based Computational Target Prediction
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1002/1097-0134(20010501)43:2<217::aid-prot1032>3.0.co;2-gopenalex-snapshot
Ligand-protein inverse docking and its potential use in the computer search of protein targets of a small molecule
inferredcites →https://doi.org/10.1002/cmdc.200600185openalex-snapshot
Understanding Binding Selectivity toward Trypsin and Factor Xa: the Role of Aromatic Interactions
inferredcites →https://doi.org/10.1002/cmdc.201300242openalex-snapshot
CONFECT: Conformations from an Expert Collection of Torsion Patterns
inferredcites →https://doi.org/10.1002/cmdc.201390041openalex-snapshot
Inside Cover: CONFECT: Conformations from an Expert Collection of Torsion Patterns (ChemMedChem 10/2013)
inferredcites →https://doi.org/10.1002/minf.200900081openalex-snapshot
Structure‐Based Approaches to Target Fishing and Ligand Profiling
inferredcites →https://doi.org/10.1002/prot.10625openalex-snapshot
Recovering the true targets of specific ligands by virtual screening of the protein data bank
inferredcites →https://doi.org/10.1007/s10822-007-9163-6openalex-snapshot
Evaluation of the performance of 3D virtual screening protocols: RMSD comparisons, enrichment assessments, and decoy selection—What can we learn from earlier mistakes?
inferredcites →https://doi.org/10.1007/s10822-008-9196-5openalex-snapshot
Recommendations for evaluation of computational methods
inferredcites →https://doi.org/10.1016/j.bmcl.2006.10.058openalex-snapshot
α-Methyltryptamine sulfonamide derivatives as novel glucocorticoid receptor ligands
inferredcites →https://doi.org/10.1016/j.bmcl.2010.07.125openalex-snapshot
Discovery of quinolines as selective glucocorticoid receptor agonists
inferredcites →https://doi.org/10.1016/j.ddtec.2006.12.008openalex-snapshot
In silico target fishing: Predicting biological targets from chemical structure
inferredcites →https://doi.org/10.1016/j.drudis.2013.01.007openalex-snapshot
The holistic integration of virtual screening in drug discovery
inferredcites →https://doi.org/10.1016/j.jmb.2007.01.022openalex-snapshot
Protonation Changes upon Ligand Binding to Trypsin and Thrombin: Structural Interpretation Based on pKa Calculations and ITC Experiments
inferredcites →https://doi.org/10.1016/s0969-2126(00)00551-7openalex-snapshot
Structural Basis for Inhibition Promiscuity of Dual Specific Thrombin and Factor Xa Blood Coagulation Inhibitors
inferredcites →https://doi.org/10.1016/s1093-3263(01)00109-7openalex-snapshot
Prediction of potential toxicity and side effect protein targets of a small molecule by a ligand–protein inverse docking approach
inferredcites →https://doi.org/10.1016/s1574-1400(08)00012-1openalex-snapshot
PubChem: Integrated Platform of Small Molecules and Biological Activities
inferredcites →https://doi.org/10.1021/bi010621kopenalex-snapshot
Backbone Dynamics in Dihydrofolate Reductase Complexes: Role of Loop Flexibility in the Catalytic Mechanism
inferredcites →https://doi.org/10.1021/ci100263popenalex-snapshot
Comprehensive Comparison of Ligand-Based Virtual Screening Tools Against the DUD Data set Reveals Limitations of Current 3D Methods
inferredcites →https://doi.org/10.1021/ci200528dopenalex-snapshot
Recognizing Pitfalls in Virtual Screening: A Critical Review
inferredcites →https://doi.org/10.1021/ci300083ropenalex-snapshot
Protein–Ligand-Based Pharmacophores: Generation and Utility Assessment in Computational Ligand Profiling
inferredcites →https://doi.org/10.1021/ci300358copenalex-snapshot
Reading PDB: Perception of Molecules from 3D Atomic Coordinates
inferredcites →https://doi.org/10.1021/ci300435jopenalex-snapshot
In Silico Target Predictions: Defining a Benchmarking Data Set and Comparison of Performance of the Multiclass Naïve Bayes and Parzen-Rosenblatt Window
inferredcites →https://doi.org/10.1021/ci300550aopenalex-snapshot
Cavities Tell More than Sequences: Exploring Functional Relationships of Proteases via Binding Pockets
inferredcites →https://doi.org/10.1021/ci500130eopenalex-snapshot
Facing the Challenges of Structure-Based Target Prediction by Inverse Virtual Screening
inferredcites →https://doi.org/10.1021/ci600426eopenalex-snapshot
Evaluating Virtual Screening Methods: Good and Bad Metrics for the “Early Recognition” Problem
inferredcites →https://doi.org/10.1021/ci800023xopenalex-snapshot
Ranking Targets in Structure-Based Virtual Screening of Three-Dimensional Protein Libraries: Methods and Problems
inferredcites →https://doi.org/10.1021/ci9000212openalex-snapshot
Beyond the Virtual Screening Paradigm: Structure-Based Searching for New Lead Compounds
inferredcites →https://doi.org/10.1021/jm0608356openalex-snapshot
Benchmarking Sets for Molecular Docking
inferredcites →https://doi.org/10.1021/jm061273topenalex-snapshot
Quinol-4-ones as Steroid A-Ring Mimetics in Nonsteroidal Dissociated Glucocorticoid Agonists
inferredcites →https://doi.org/10.1021/jm061277yopenalex-snapshot
Diverse, High-Quality Test Set for the Validation of Protein−Ligand Docking Performance
inferredcites →https://doi.org/10.1021/jm070370zopenalex-snapshot
Synthesis and Characterization of Nonsteroidal Glucocorticoid Receptor Modulators for Multiple Myeloma
inferredcites →https://doi.org/10.1038/nchembio.118openalex-snapshot
Network pharmacology: the next paradigm in drug discovery
inferredcites →https://doi.org/10.1038/sj.bjp.0707306openalex-snapshot
In silicopharmacology for drug discovery: applications to targets and beyond
inferredcites →https://doi.org/10.1038/sj.bjp.0707307openalex-snapshot
Chemogenomic approaches to rational drug design
inferredcites →https://doi.org/10.1080/14756360701809977openalex-snapshot
Comparative study of the inhibitory effect of antidepressants on cholinesterase activity inBungarus sindanus(krait) venom, human serum and rat striatum
inferredcites →https://doi.org/10.1093/bioinformatics/btr120openalex-snapshot
sc-PDB: a database for identifying variations and multiplicity of ‘druggable’ binding sites in proteins
inferredcites →https://doi.org/10.1093/nar/25.17.3389openalex-snapshot
Gapped BLAST and PSI-BLAST: a new generation of protein database search programs
inferredcites →https://doi.org/10.1093/nar/gkj067openalex-snapshot
DrugBank: a comprehensive resource for in silico drug discovery and exploration
inferredcites →https://doi.org/10.1093/nar/gkl114openalex-snapshot
TarFisDock: a web server for identifying drug targets with docking approach
inferredcites →https://doi.org/10.1093/nar/gks1049openalex-snapshot
BRENDA in 2013: integrated reactions, kinetic data, enzyme function data, improved disease classification: new options and contents in BRENDA
inferredcites →https://doi.org/10.1093/nar/gks1258openalex-snapshot
SIFTS: Structure Integration with Function, Taxonomy and Sequences resource
inferredcites →https://doi.org/10.1111/j.1742-1241.2006.01049.xopenalex-snapshot
Comparison of phosphodiesterase type 5 (PDE5) inhibitors
inferredcites →https://doi.org/10.1158/1541-7786.mcr-07-0324openalex-snapshot
Histone Deacetylase Inhibitors: Overview and Perspectives
inferredcites →https://doi.org/10.1186/1758-2946-5-26openalex-snapshot
Open-source platform to benchmark fingerprints for ligand-based virtual screening
inferredcites →https://doi.org/10.1186/1758-2946-5-38openalex-snapshot
MONA – Interactive manipulation of molecule collections
inferredcites →https://doi.org/10.3109/07435809609030509openalex-snapshot
Down-regulation of the mineralocorticoid receptor by dexamethasone in an amphibian kidney cell line (A6)
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
inferred← citeshttps://doi.org/10.1002/minf.202100063openalex-snapshot
Challenging Reverse Screening: A Benchmark Study for Comprehensive Evaluation
inferred← citeshttps://doi.org/10.1007/s41048-017-0045-8openalex-snapshot
Docking-based inverse virtual screening: methods, applications, and challenges
inferred← citeshttps://doi.org/10.1016/j.drudis.2015.12.007openalex-snapshot
In silico methods to address polypharmacology: current status, applications and future perspectives
inferred← citeshttps://doi.org/10.1016/j.phrs.2016.07.022openalex-snapshot
Advanced research technology for discovery of new effective compounds from Chinese herbal medicine and their molecular targets
inferred← citeshttps://doi.org/10.1021/acs.jcim.6b00529openalex-snapshot
PatchSearch: A Fast Computational Method for Off-Target Detection
inferred← citeshttps://doi.org/10.1021/acs.jcim.7b00227openalex-snapshot
Structure-Based Kinase Profiling To Understand the Polypharmacological Behavior of Therapeutic Molecules
inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00773openalex-snapshot
The Development of Target-Specific Machine Learning Models as Scoring Functions for Docking-Based Target Prediction
inferred← citeshttps://doi.org/10.1021/ci5005898openalex-snapshot
Large-Scale Mining for Similar Protein Binding Pockets: With RAPMAD Retrieval on the Fly Becomes Real
inferred← citeshttps://doi.org/10.1093/bib/bbz026openalex-snapshot
Validation strategies for target prediction methods
inferred← citeshttps://doi.org/10.1093/nar/gkz478openalex-snapshot
PatchSearch: a web server for off-target protein identification
inferred← citeshttps://doi.org/10.1186/s12859-017-1845-zopenalex-snapshot
VB-MK-LMF: fusion of drugs, targets and interactions using variational Bayesian multiple kernel logistic matrix factorization
inferred← citeshttps://doi.org/10.1371/journal.pcbi.1006483openalex-snapshot
A benchmark driven guide to binding site comparison: An exhaustive evaluation using tailor-made data sets (ProSPECCTs)
inferred← citeshttps://doi.org/10.1517/17460441.2015.1094458openalex-snapshot
Understanding the challenges of protein flexibility in drug design
inferred← citeshttps://doi.org/10.2174/0929867326666190808154841openalex-snapshot
Survey of Similarity-Based Prediction of Drug-Protein Interactions
inferred← citeshttps://doi.org/10.3389/fchem.2016.00015openalex-snapshot
How Reliable Are Ligand-Centric Methods for Target Fishing?
inferred← citeshttps://doi.org/10.3389/fphar.2019.00835openalex-snapshot
Reliable Target Prediction of Bioactive Molecules Based on Chemical Similarity Without Employing Statistical Methods
inferred← citeshttps://doi.org/10.3390/molecules26175124openalex-snapshot
Recent Advances in In Silico Target Fishing
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