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Use of 3D QSAR Models for Database Screening: A Feasibility Study

https://doi.org/10.1021/ci7002945
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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

inferredcites →https://doi.org/10.1002/3527603743openalex-snapshot
Chemoinformatics in Drug Discovery
inferredcites →https://doi.org/10.1002/3527609164.ch15openalex-snapshot
Are You Sure You Have a Good Model?
inferredcites →https://doi.org/10.1002/9783527616824openalex-snapshot
QSAR: Hansch Analysis and Related Approaches
inferredcites →https://doi.org/10.1002/cmdc.200600083openalex-snapshot
Integrated Approach Using Protein and Ligand Information to Analyze Selectivity‐ and Affinity‐Determining Features of Carbonic Anhydrase Isozymes
inferredcites →https://doi.org/10.1002/qsar.19940130102openalex-snapshot
Recommendations for CoMFA Studies and 3D QSAR Publications
inferredcites →https://doi.org/10.1016/c2009-0-19715-5openalex-snapshot
Data Mining: Practical Machine Learning Tools and Techniques
inferredcites →https://doi.org/10.1016/j.bmc.2003.10.021openalex-snapshot
Discovery of novel modulators of metabotropic glutamate receptor subtype-5
inferredcites →https://doi.org/10.1016/j.bmc.2004.04.018openalex-snapshot
GRIND/ALMOND investigations on CysLT1 receptor antagonists of the quinolinyl(bridged)aryl type
inferredcites →https://doi.org/10.1016/j.bmc.2006.03.010openalex-snapshot
The application of a 3D-QSAR (autoMEP/PLS) approach as an efficient pharmacodynamic-driven filtering method for small-sized virtual library: Application to a lead optimization of a human A3 adenosine receptor antagonist
inferredcites →https://doi.org/10.1016/s0163-7258(96)00198-2openalex-snapshot
Structure and mechanism of carbonic anhydrase
inferredcites →https://doi.org/10.1016/s0165-6147(00)89046-xopenalex-snapshot
QSAR: Hansch analysis and related approaches
inferredcites →https://doi.org/10.1016/s1093-3263(00)00068-1openalex-snapshot
A widely applicable set of descriptors
inferredcites →https://doi.org/10.1021/ci010132ropenalex-snapshot
Reoptimization of MDL Keys for Use in Drug Discovery
inferredcites →https://doi.org/10.1021/ci980033mopenalex-snapshot
Novel Variable Selection Quantitative Structure−Property Relationship Approach Based on the k -Nearest-Neighbor Principle
inferredcites →https://doi.org/10.1021/ja00226a005openalex-snapshot
Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins
inferredcites →https://doi.org/10.1021/ja01062a036openalex-snapshot
Deoxyribonucleoside-3′,5′ Cyclic Phosphates. Synthesis and Acid-Catalyzed and Enzymic Hydrolysis
inferredcites →https://doi.org/10.1021/ja9718937openalex-snapshot
Construction of 3D-QSAR Models Using the 4D-QSAR Analysis Formalism
inferredcites →https://doi.org/10.1021/jm00014a020openalex-snapshot
Prediction of Drug Binding Affinities by Comparative Binding Energy Analysis
inferredcites →https://doi.org/10.1021/jm00050a010openalex-snapshot
Molecular Similarity Indices in a Comparative Analysis (CoMSIA) of Drug Molecules to Correlate and Predict Their Biological Activity
inferredcites →https://doi.org/10.1021/jm000941mopenalex-snapshot
GRid-INdependent Descriptors (GRIND): A Novel Class of Alignment-Independent Three-Dimensional Molecular Descriptors
inferredcites →https://doi.org/10.1021/jm011005popenalex-snapshot
5D-QSAR: The Key for Simulating Induced Fit?
inferredcites →https://doi.org/10.1021/jm030137aopenalex-snapshot
Virtual Screening with Flexible Docking and COMBINE-Based Models. Application to a Series of Factor Xa Inhibitors
inferredcites →https://doi.org/10.1021/jm030584qopenalex-snapshot
Application of Predictive QSAR Models to Database Mining: Identification and Experimental Validation of Novel Anticonvulsant Compounds
inferredcites →https://doi.org/10.1021/jm031150yopenalex-snapshot
In Vitro and in Vivo Anti-Leishmanial Activity of Triterpenoid Saponins Isolated from Maesa balansae and Some Chemical Derivatives
inferredcites →https://doi.org/10.1021/jm049092jopenalex-snapshot
Virtual Screening Workflow Development Guided by the “Receiver Operating Characteristic” Curve Approach. Application to High-Throughput Docking on Metabotropic Glutamate Receptor Subtype 4
inferredcites →https://doi.org/10.1021/jm049116mopenalex-snapshot
Application of Validated QSAR Models of D1Dopaminergic Antagonists for Database Mining
inferredcites →https://doi.org/10.1021/jm061440popenalex-snapshot
Virtual Screening for Novel Openers of Pancreatic KATP Channels
inferredcites →https://doi.org/10.1021/jm981037lopenalex-snapshot
F lex S: A Method for Fast Flexible Ligand Superposition
inferredcites →https://doi.org/10.1023/a:1008194019144openalex-snapshot
Computational methods for the structural alignment of molecules
inferredcites →https://doi.org/10.1152/physrev.1967.47.4.595openalex-snapshot
Carbonic anhydrase: chemistry, physiology, and inhibition
inferredcites →https://doi.org/10.1152/physrev.2000.80.2.681openalex-snapshot
Carbon Dioxide Transport and Carbonic Anhydrase in Blood and Muscle
inferredcites →https://doi.org/10.1517/13543776.12.2.217openalex-snapshot
Applications of carbonic anhydrase inhibitors and activators in therapy

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

inferred← citeshttps://doi.org/10.1002/0471266949.bmc002.pub2openalex-snapshot
Recent Advances in Development, Validation, and Exploitation of QSAR Models
inferred← citeshttps://doi.org/10.1002/0471266949.bmc002.pub3openalex-snapshot
Recent Advances in Development, Validation, and Exploitation of QSAR Models
inferred← citeshttps://doi.org/10.1002/9780470508169.ch18openalex-snapshot
QSAR of Carbonic Anhydrase Inhibitors and Their Impact on Drug Design
inferred← citeshttps://doi.org/10.1002/chin.200821217openalex-snapshot
ChemInform Abstract: Use of 3D QSAR Models for Database Screening: A Feasibility Study.
inferred← citeshttps://doi.org/10.1002/cmdc.200900145openalex-snapshot
Discovery of Ligands for the Human Intestinal Di‐/Tripeptide Transporter (hPEPT1) Using a QSAR‐Assisted Virtual Screening Strategy
inferred← citeshttps://doi.org/10.1002/cmdc.200900254openalex-snapshot
A Virtual Screening Study of the 18 kDa Translocator Protein using Pharmacophore Models Combined with 3D‐QSAR Studies
inferred← citeshttps://doi.org/10.1002/minf.200900079openalex-snapshot
Ensemble Rule‐Based Classification of Substrates of the Human ABC‐Transporter ABCB1 Using Simple Physicochemical Descriptors
inferred← citeshttps://doi.org/10.1007/978-3-642-17907-5_18openalex-snapshot
Quantitative Structure–Activity Relationships
inferred← citeshttps://doi.org/10.1007/978-3-8274-2213-2_19openalex-snapshot
Quantitative Struktur-Wirkungsbeziehungen
inferred← citeshttps://doi.org/10.1007/s00894-016-3159-xopenalex-snapshot
Reduced density gradient as a novel approach for estimating QSAR descriptors, and its application to 1, 4-dihydropyridine derivatives with potential antihypertensive effects
inferred← citeshttps://doi.org/10.1007/s10822-014-9761-zopenalex-snapshot
Challenging the gold standard for 3D-QSAR: template CoMFA versus X-ray alignment
inferred← citeshttps://doi.org/10.1007/s10822-026-00832-3openalex-snapshot
Integrated computational modeling of chalcone-based inhibitors targeting carbonic anhydrase I and II: 3D-QSAR, molecular docking, and dynamics simulations
inferred← citeshttps://doi.org/10.1007/s11030-009-9112-5openalex-snapshot
Fragment-based QSAR: perspectives in drug design
inferred← citeshttps://doi.org/10.1016/j.jmgm.2009.09.001openalex-snapshot
3D-QSAR analysis of cycloguanil derivatives as inhibitors of A16V + S108T mutant Plasmodium falciparum dihydrofolate reductase enzyme
inferred← citeshttps://doi.org/10.1016/j.jmgm.2010.07.005openalex-snapshot
Calculation and application of activity discriminants in lead optimization
inferred← citeshttps://doi.org/10.1021/acs.jcim.0c01001openalex-snapshot
General Purpose Structure-Based Drug Discovery Neural Network Score Functions with Human-Interpretable Pharmacophore Maps
inferred← citeshttps://doi.org/10.1021/ci8001556openalex-snapshot
Virtual Screening for R-Groups, including Predicted pIC50 Contributions, within Large Structural Databases, Using Topomer CoMFA
inferred← citeshttps://doi.org/10.1021/mp300237zopenalex-snapshot
Molecular Fingerprint-Based Artificial Neural Networks QSAR for Ligand Biological Activity Predictions
inferred← citeshttps://doi.org/10.1038/nrd4128openalex-snapshot
Chemical predictive modelling to improve compound quality
inferred← citeshttps://doi.org/10.1039/9781849735377-00244openalex-snapshot
COMparative BINding Energy (COMBINE) Analysis as a Structure-Based 3D-QSAR Method
inferred← citeshttps://doi.org/10.1109/access.2020.3046190openalex-snapshot
Benchmarking Small-Dataset Structure-Activity-Relationship Models for Prediction of Wnt Signaling Inhibition
inferred← citeshttps://doi.org/10.1109/cibcb.2012.6217246openalex-snapshot
GPU-accelerated machine learning techniques enable QSAR modeling of large HTS data
inferred← citeshttps://doi.org/10.11606/t.75.2018.tde-16012018-091612openalex-snapshot
Planejamento, síntese e avaliação de inibidores da enzima cruzaína e de agentes tripanossomicidas derivados de imidazopiridina
inferred← citeshttps://doi.org/10.17863/cam.16274openalex-snapshot
Molecular Similarity and Xenobiotic Metabolism
inferred← citeshttps://doi.org/10.2174/156802609789207127openalex-snapshot
Structure-Based Drug Design Strategies in Medicinal Chemistry
inferred← citeshttps://doi.org/10.21931/rb/2022.07.04.53openalex-snapshot
Computational discovery of novel anthelmintic natural compounds from Agave Brittoniana trel. Spp. Brachypus
inferred← citeshttps://doi.org/10.3390/ijms11103846openalex-snapshot
Recent Advances in Fragment-Based QSAR and Multi-Dimensional QSAR Methods
inferred← citeshttps://doi.org/10.3390/molecules18010735openalex-snapshot
Benchmarking Ligand-Based Virtual High-Throughput Screening with the PubChem Database
inferred← citeshttps://doi.org/10.4018/ijqspr.2018070105openalex-snapshot
QSAR Modeling Using Quantum Chemical Descriptors of Benzimidazole Analogues With Antiparasitic Properties
inferred← citeshttps://doi.org/10.4155/fmc.10.194openalex-snapshot
Per Aspera Ad Astra : Application of Simplex Qsar Approach in Antiviral Research
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