On the public citation graph

Cross-Validated R2-Guided Region Selection for Comparative Molecular Field Analysis: A Simple Method To Achieve Consistent Results

https://doi.org/10.1021/jm00007a003
0 signed · 244 inferred · view as graph

Inferred edges come from two machine sources: sweeps of open repository metadata (mostly SSRN and Zenodo), and a bulk OpenAlex citation snapshot. Every row below is labelled with the one it came from. Neither is a complete citation index — absence here is not evidence of absence.

Is this your work? Sign in with ORCID and put your name on the claims that are yours.
Claim with ORCID
Reference health. See whether every reference in this work resolves to a known work and none has been retracted — and get a dated CiteStamped badge you can embed.
See reference health

What points at this work

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

inferred← citeshttps://doi.org/10.1002/0470845015.cca030openalex-snapshot
Comparative Molecular Field Analysis (CoMFA)
inferred← citeshttps://doi.org/10.1002/0471238961.0514262513211903.a01.pub2openalex-snapshot
Enzyme Inhibitors
inferred← citeshttps://doi.org/10.1002/0471266949.bmc002openalex-snapshot
Recent Trends in Quantitative Structure‐Activity Relationships
inferred← citeshttps://doi.org/10.1002/1097-461x(2000)80:3<265::aid-qua1>3.0.co;2-kopenalex-snapshot
Quantum similarity QSAR: Study of inhibitors binding to thrombin, trypsin, and factor Xa, including a comparison with CoMFA and CoMSIA methods
inferred← citeshttps://doi.org/10.1002/9780470027325.s8905openalex-snapshot
Vibrational Spectroscopic Analysis for the Determination of S tructure– A ctivity R elationships ( SARs ) in Molecular Binding
inferred← citeshttps://doi.org/10.1002/9780470125885.ch3openalex-snapshot
Theoretical and Practical Aspects of Three‐Dimensional Quantitative Structure‐Activity Relationships
inferred← citeshttps://doi.org/10.1002/9780470125885.ch4openalex-snapshot
Approaches to Three‐Dimensional Quantitative Structure‐Activity Relationships
inferred← citeshttps://doi.org/10.1002/9783527613106.biblioopenalex-snapshot
Bibliography
inferred← citeshttps://doi.org/10.1002/9783527613168.ch5openalex-snapshot
Quantitative Structure‐Activity Relationships
inferred← citeshttps://doi.org/10.1002/9783527618279.ch44dopenalex-snapshot
Comparative Molecular Field Analysis (CoMFA)
inferred← citeshttps://doi.org/10.1002/9783527628766.biblioopenalex-snapshot
Bibliography
inferred← citeshttps://doi.org/10.1002/ardp.200700229openalex-snapshot
3D‐QSAR Studies on Chromone Derivatives as HIV‐1 Protease Inhibitors: Application of Molecular Field Analysis
inferred← citeshttps://doi.org/10.1002/cem.2515openalex-snapshot
Docking and pharmacophore‐based alignment comparative molecular field analysis three‐dimensional quantitative structure–activity relationship analysis of dihydrofolate reductase inhibitors by linear and nonlinear calibration methods
inferred← citeshttps://doi.org/10.1002/cjoc.20030210107openalex-snapshot
3D‐QSAR Study on Diindolylmethane and Its Analogues with Comparative Molecular Field Analysis (CoMFA)
inferred← citeshttps://doi.org/10.1002/cjoc.20030211216openalex-snapshot
3D‐QSAR Study on Apicidin Inhibit Histone Deacetylase
inferred← citeshttps://doi.org/10.1002/ddr.21646openalex-snapshot
QSAR studies on benzothiophene derivatives as Plasmodium falciparum N‐myristoyltransferase inhibitors: Molecular insights into affinity and selectivity
inferred← citeshttps://doi.org/10.1002/jcc.21177openalex-snapshot
Conceptual DFT properties‐based 3D QSAR: Analysis of inhibitors of the nicotine metabolizing CYP2A6 enzyme
inferred← citeshttps://doi.org/10.1002/jhet.3578openalex-snapshot
Synthesis of Novel Alkyl Amide Functionalized Trifluoromethyl Substituted Furo/thieno Pyridine Derivatives: Their Anticancer Activity and CoMFA and CoMSIA Studies
inferred← citeshttps://doi.org/10.1002/jssc.200800693openalex-snapshot
Exploring enantioselective molecular recognition mechanisms with chemoinformatic techniques
inferred← citeshttps://doi.org/10.1002/minf.201300126openalex-snapshot
Theoretical Studies on Pyrazolo[3,4‐d]pyrimidine Derivatives as Potent Dual c‐Src/Abl Inhibitors Using 3D‐QSAR and Docking Approaches
inferred← citeshttps://doi.org/10.1002/mrc.3935openalex-snapshot
Comparative molecular field analysis and comparative molecular similarity index analysis studies on 1H NMR chemical shift of NH group of diaryl triazene derivatives
inferred← citeshttps://doi.org/10.1002/qsar.19960150504openalex-snapshot
Comparative Molecular Field Analysis of HIV‐1 Reverse Transcriptase Inhibitors in the Class of 1[(2‐Hydroxyethoxy)‐methyl]‐6‐(phenylthio)thymine
inferred← citeshttps://doi.org/10.1002/qsar.200330820openalex-snapshot
3D‐QSAR and Docking Study of the Binding Mode of Steroids to Progesterone Receptor in Active Site
inferred← citeshttps://doi.org/10.1002/qsar.200330844openalex-snapshot
CoMFA/CoMSIA/HQSAR and Docking Study of the Binding Mode of Selective Cyclooxygenase (COX‐2) Inhibitors
inferred← citeshttps://doi.org/10.1002/qsar.200430884openalex-snapshot
Insight into the Bioactivity and Metabolism of Human Glucagon Receptor Antagonists from 3D‐QSAR Analyses
inferred← citeshttps://doi.org/10.1002/qsar.200430912openalex-snapshot
A simple, Automated Quasi-4D-QSAR, Quasi-multi Way PLS Approach to Develop Highly Predictive QSAR Models for Highly Flexible CXCR4 Inhibitor Cyclic Pentapeptide Ligands Using Scripted Common Molecular Modeling Tools
inferred← citeshttps://doi.org/10.1002/qsar.200530115openalex-snapshot
Comparative Study of Factor Xa Inhibitors Using Molecular Docking/SVM/HQSAR/3D‐QSAR Methods
inferred← citeshttps://doi.org/10.1002/qsar.200610003openalex-snapshot
SOMFA on Large Diverse Xenoestrogen Dataset: The Effect of Superposition Algorithms and External Regression Tools
inferred← citeshttps://doi.org/10.1002/qsar.200730154openalex-snapshot
A Combined 2D‐ and 3D‐QSAR Study on Analogues of ARC‐111 with Antitumor Activity
inferred← citeshttps://doi.org/10.1002/qua.21651openalex-snapshot
2D and 3D‐QSAR studies on antiproliferative thiazolidine analogs
inferred← citeshttps://doi.org/10.1002/qua.21923openalex-snapshot
Theoretical studies on QSAR and mechanism of 2‐indolinone derivatives as tubulin inhibitors
inferred← citeshttps://doi.org/10.1002/qua.24344openalex-snapshot
Binding conformations, QSAR, and molecular design of Alkene‐3‐quinolinecarbonitriles as Src inhibitors
inferred← citeshttps://doi.org/10.1002/qua.24645openalex-snapshot
3D‐QSAR studies and molecular design on a novel series of pyrimidine benzimidazoles as Lck inhibitors
inferred← citeshttps://doi.org/10.1002/slct.202404778openalex-snapshot
Computational Insights Into the Inhibition of Novel Imidazole [1,2‐α] Pyrimidine Derivatives Against Influenza A Virus
inferred← citeshttps://doi.org/10.1002/wcms.69openalex-snapshot
Two personal perspectives on a key issue in contemporary 3D QSAR
inferred← citeshttps://doi.org/10.1007/0-306-46857-3_13openalex-snapshot
Similarity and Dissimilarity: A Medicinal Chemist’s View
inferred← citeshttps://doi.org/10.1007/0-306-46857-3_20openalex-snapshot
EVA: A Novel Theoretical Descriptor for QSAR Studies
inferred← citeshttps://doi.org/10.1007/0-306-46858-1_13openalex-snapshot
The CoMFA Steroids as a Benchmark Dataset for Development of 3D QSAR Methods
inferred← citeshttps://doi.org/10.1007/0-306-46858-1_2openalex-snapshot
Recent Progress in CoMFA Methodology and Related Techniques
inferred← citeshttps://doi.org/10.1007/0-306-46858-1_4openalex-snapshot
Cross-Validated R2 Guided Region Selection for CoMFA Studies
inferred← citeshttps://doi.org/10.1007/0-306-46858-1_5openalex-snapshot
GOLPE-Guided Region Selection
inferred← citeshttps://doi.org/10.1007/7081_038openalex-snapshot
QSAR and Molecular Modeling Studies of HIV Protease Inhibitors
inferred← citeshttps://doi.org/10.1007/978-0-387-30440-3_422openalex-snapshot
QSAR Modeling and QSAR Based Virtual Screening, Complexity and Challenges of Modern
inferred← citeshttps://doi.org/10.1007/978-1-4615-4141-7_7openalex-snapshot
Handling Information from 3D Grid Maps for QSAR Studies
inferred← citeshttps://doi.org/10.1007/978-3-642-57273-9_3openalex-snapshot
Application of Quantum Similarity to QSAR
inferred← citeshttps://doi.org/10.1007/bf02539227openalex-snapshot
Modeling structure-biological activity relationships with the aid of new spatial descriptors of molecules
inferred← citeshttps://doi.org/10.1007/bf02975441openalex-snapshot
3D QSAR studies on new piperazine derivatives with antihistamine and antibradykinin effects
inferred← citeshttps://doi.org/10.1007/s00044-008-9145-9openalex-snapshot
Predicting anti-HIV activity of 1,1,3-trioxo[1,2,4]-thiadiazine (TTD) derivatives: 3D QSAR approach
inferred← citeshttps://doi.org/10.1007/s00044-011-9572-xopenalex-snapshot
QSAR analysis on PfPK7 inhibitors using HQSAR, CoMFA, and CoMSIA
inferred← citeshttps://doi.org/10.1007/s00044-014-1178-7openalex-snapshot
3D-QSAR studies of dipeptidyl peptidase-4 inhibitors using various alignment methods
inferred← citeshttps://doi.org/10.1007/s00044-014-1287-3openalex-snapshot
3D-QSAR studies of 8-substituted chromen-4-one-2-carboxylic acid derivatives as potent agonists for the orphan G protein-coupled receptor 35
inferred← citeshttps://doi.org/10.1007/s00044-017-1828-7openalex-snapshot
An improvement on the prediction power of the 3D-QSAR CoMFA models using a hybrid of statistical and machine learning methods: a case study on γ‑secretase modulators of Alzheimer’s disease
inferred← citeshttps://doi.org/10.1007/s00044-018-2138-4openalex-snapshot
CoMFA and CoMSIA-based designing of resveratrol derivatives as amyloid-beta aggregation inhibitors against Alzheimer's disease
inferred← citeshttps://doi.org/10.1007/s00044-019-02428-zopenalex-snapshot
In silico prediction of estrogen receptor subtype binding affinity and selectivity using 3D-QSAR and molecular docking
inferred← citeshttps://doi.org/10.1007/s00894-004-0226-5openalex-snapshot
Quantitative structure-activity relationship by CoMFA for cyclic urea and nonpeptide-cyclic cyanoguanidine derivatives on wild type and mutant HIV-1 protease
inferred← citeshttps://doi.org/10.1007/s00894-006-0124-0openalex-snapshot
CoMFA and CoMSIA 3D-QSAR analysis of diaryloxy-methano-phenanthrene derivatives as anti-tubercular agents
inferred← citeshttps://doi.org/10.1007/s00894-007-0173-zopenalex-snapshot
3D-QSAR studies of substituted 1-(3, 3-diphenylpropyl)-piperidinyl amides and ureas as CCR5 receptor antagonists
inferred← citeshttps://doi.org/10.1007/s00894-008-0326-8openalex-snapshot
CoMFA based de novo design of Pyrrolidine Carboxamides as Inhibitors of Enoyl Acyl Carrier Protein Reductase from Mycobacterium tuberculosis
inferred← citeshttps://doi.org/10.1007/s00894-011-1016-5openalex-snapshot
Three-dimensional quantitative structure-activity relationships of pyrrolopyridinone as cell division cycle kinase inhibitors by CoMFA and CoMSIA
inferred← citeshttps://doi.org/10.1007/s00894-021-04852-8openalex-snapshot
Topomer-CoMFA proposed as a tool to construct dual EGFR/HER-2 models
inferred← citeshttps://doi.org/10.1007/s10822-008-9177-8openalex-snapshot
A ligand’s-eye view of protein binding
inferred← citeshttps://doi.org/10.1007/s10822-008-9217-4openalex-snapshot
2D and 3D QSAR studies of diarylpyrimidine HIV-1 reverse transcriptase inhibitors
inferred← citeshttps://doi.org/10.1007/s10847-011-0078-4openalex-snapshot
Docking and 3D-QSAR study of stability constants of benzene derivatives as environmental pollutants with α-cyclodextrin
inferred← citeshttps://doi.org/10.1007/s10967-015-4333-9openalex-snapshot
Quantitative structure–activity relationship analysis to elucidate the clearance mechanisms of Tc-99m labeled quinolone antibiotics
inferred← citeshttps://doi.org/10.1007/s11030-018-09913-4openalex-snapshot
Understanding the structural features of JAK2 inhibitors: a combined 3D-QSAR, DFT and molecular dynamics study
inferred← citeshttps://doi.org/10.1007/s11426-010-3185-yopenalex-snapshot
QSAR and 3D-QSAR studies of the diacyl-hydrazine derivatives containing furan rings based on the density functional theory
inferred← citeshttps://doi.org/10.1007/s11434-007-0267-0openalex-snapshot
Study on structure-activity relationship of mutation-dependent herbicide resistance acetohydroxyacid synthase through 3D-QSAR and mutation
inferred← citeshttps://doi.org/10.1007/s11434-007-0470-zopenalex-snapshot
QSAR analysis of substituted benzylamino- and heterocyclylmethylamino-carbodithioate derivatives of 4-(3H)-quinazolinone using CoMFA and SCORE2.0
inferred← citeshttps://doi.org/10.1016/b0-08-045044-x/00142-5openalex-snapshot
Molecular Fields to Assess Recognition Forces and Property Spaces
inferred← citeshttps://doi.org/10.1016/b0-08-045044-x/00266-2openalex-snapshot
Three-Dimensional Quantitative Structure–Activity Relationship: The State of the Art
inferred← citeshttps://doi.org/10.1016/b978-0-12-409547-2.12659-9openalex-snapshot
Molecular Fields to Assess Recognition Forces and Property Spaces☆
inferred← citeshttps://doi.org/10.1016/b978-0-12-409547-2.14327-6openalex-snapshot
Chemoinformatics
inferred← citeshttps://doi.org/10.1016/b978-0-12-801238-3.05329-0openalex-snapshot
Structure-Activity Relationships: Theory, Uses and Limitations☆
inferred← citeshttps://doi.org/10.1016/b978-008055232-3.60006-6openalex-snapshot
Structure-Activity Relationships
inferred← citeshttps://doi.org/10.1016/b978-044452701-1.00006-5openalex-snapshot
Chemoinformatics
inferred← citeshttps://doi.org/10.1016/b978-1-898563-76-1.50011-1openalex-snapshot
The Wiener Number in the Context of Generalized Topological Indices
inferred← citeshttps://doi.org/10.1016/j.abb.2004.05.015openalex-snapshot
Active-site characteristics of CYP2C19 and CYP2C9 probed with hydantoin and barbiturate inhibitors
inferred← citeshttps://doi.org/10.1016/j.aca.2008.06.048openalex-snapshot
Computational study of histamine H3-receptor antagonist with support vector machines and three dimension quantitative structure activity relationship methods
inferred← citeshttps://doi.org/10.1016/j.aca.2012.01.007openalex-snapshot
Computer-aided molecular modeling study of enantioseparation of iodiconazole and structurally related triadimenol analogues by capillary electrophoresis: Chiral recognition mechanism and mathematical model for predicting chiral separation
inferred← citeshttps://doi.org/10.1016/j.arabjc.2021.103144openalex-snapshot
Molecular description of pyrimidine-based inhibitors with activity against FAK combining 3D-QSAR analysis, molecular docking and molecular dynamics
inferred← citeshttps://doi.org/10.1016/j.bmc.2004.04.004openalex-snapshot
A novel 3D-QSAR comparative molecular field analysis (CoMFA) model of imidazole and quinazolinone functionalized p38 MAP kinase inhibitors
inferred← citeshttps://doi.org/10.1016/j.bmc.2005.06.057openalex-snapshot
Molecular modeling, design, synthesis, and biological evaluation of novel 3′,4′-dicamphanoyl-(+)-cis-khellactone (DCK) analogs as potent anti-HIV agents
inferred← citeshttps://doi.org/10.1016/j.bmc.2005.09.064openalex-snapshot
The 3D-QSAR analysis of 4(3H)-quinazolinone derivatives with dithiocarbamate side chains on thymidylate synthase
inferred← citeshttps://doi.org/10.1016/j.bmc.2006.06.042openalex-snapshot
Development of new CoMFA and CoMSIA 3D-QSAR models for anti-inflammatory phthalimide-containing TNFα modulators
inferred← citeshttps://doi.org/10.1016/j.bmc.2009.12.066openalex-snapshot
CoMFA analysis of tgDHFR and rlDHFR based on antifolates with 6–5 fused ring system using the all-orientation search (AOS) routine and a modified cross-validated r2-guided region selection (q2-GRS) routine and its initial application
inferred← citeshttps://doi.org/10.1016/j.bmcl.2005.10.086openalex-snapshot
3D-QSAR studies on antitubercular thymidine monophosphate kinase inhibitors based on different alignment methods
inferred← citeshttps://doi.org/10.1016/j.bmcl.2007.01.103openalex-snapshot
Predicting anti-HIV activity of PETT derivatives: CoMFA approach
inferred← citeshttps://doi.org/10.1016/j.bmcl.2008.11.069openalex-snapshot
Combining 3D-QSAR, docking, molecular dynamics and MM/PBSA methods to predict binding modes for nonsteroidal selective modulator to glucocorticoid receptor
inferred← citeshttps://doi.org/10.1016/j.bmcl.2009.12.079openalex-snapshot
Predictive screening model for potential vector-mediated transport of cationic substrates at the blood–brain barrier choline transporter
inferred← citeshttps://doi.org/10.1016/j.bmcl.2010.07.061openalex-snapshot
3D-QSAR CoMFA study of benzoxazepine derivatives as mGluR5 positive allosteric modulators
inferred← citeshttps://doi.org/10.1016/j.ecoenv.2009.11.003openalex-snapshot
Improved 3D-QSAR analyzes for the predictive toxicology of polybrominated diphenyl ethers with CoMFA/CoMSIA and DFT
inferred← citeshttps://doi.org/10.1016/j.ejmech.2006.06.014openalex-snapshot
Three-dimensional quantitative structure–activity relationship studies on diverse structural classes of HIV-1 integrase inhibitors using CoMFA and CoMSIA
inferred← citeshttps://doi.org/10.1016/j.ejmech.2006.07.002openalex-snapshot
Understanding the antitumor activity of novel tricyclicpiperazinyl derivatives as farnesyltransferase inhibitors using CoMFA and CoMSIA
inferred← citeshttps://doi.org/10.1016/j.ejmech.2008.01.016openalex-snapshot
Synthesis, anti-tubercular activity and 3D-QSAR study of coumarin-4-acetic acid benzylidene hydrazides
inferred← citeshttps://doi.org/10.1016/j.ejmech.2008.12.020openalex-snapshot
CoMFA and docking studies of 2-phenylindole derivatives with anticancer activity
inferred← citeshttps://doi.org/10.1016/j.ejmech.2009.03.028openalex-snapshot
Docking and 3D-QSAR studies of BMS-806 analogs as HIV-1 gp120 entry inhibitors
inferred← citeshttps://doi.org/10.1016/j.ejmech.2009.09.042openalex-snapshot
Identification of (β-carboxyethyl)-rhodanine derivatives exhibiting peroxisome proliferator-activated receptor γ activity
inferred← citeshttps://doi.org/10.1016/j.ejmech.2009.12.065openalex-snapshot
3D-QSAR studies on quinazoline antifolate thymidylate synthase inhibitors by CoMFA and CoMSIA models
inferred← citeshttps://doi.org/10.1016/j.ejmech.2015.12.023openalex-snapshot
Synthesis, biological evaluation and molecular modeling of a novel series of 7-azaindole based tri-heterocyclic compounds as potent CDK2/Cyclin E inhibitors
inferred← citeshttps://doi.org/10.1016/j.ejmech.2017.02.052openalex-snapshot
Synthesis of novel pyrazolo[3,4- b ]quinolinyl acetamide analogs, their evaluation for antimicrobial and anticancer activities, validation by molecular modeling and CoMFA analysis
inferred← citeshttps://doi.org/10.1016/j.jmgm.2004.07.003openalex-snapshot
A CoMFA study of COX-2 inhibitors with receptor based alignment
inferred← citeshttps://doi.org/10.1016/j.jmgm.2006.05.010openalex-snapshot
Receptor-based QSAR studies of non-peptide human oxytocin receptor antagonists
inferred← citeshttps://doi.org/10.1016/j.jmgm.2009.12.008openalex-snapshot
CoMFA analyses of C-2 position Salvinorin A analogs at the kappa-opioid receptor provides insights into epimer selectivity
inferred← citeshttps://doi.org/10.1016/j.jtice.2014.11.009openalex-snapshot
Structural analysis of selective agonists of thyroid hormone receptor β using 3D-QSAR and molecular docking
inferred← citeshttps://doi.org/10.1016/j.molstruc.2016.06.044openalex-snapshot
3D-QSAR and docking studies on 1-hydroxypyridin-2-one compounds as mutant isocitrate dehydrogenase 1 inhibitors
inferred← citeshttps://doi.org/10.1016/j.molstruc.2019.02.071openalex-snapshot
3D-QSAR and molecular docking studies of aminopyrimidine derivatives as novel three-targeted Lck/Src/KDR inhibitors
inferred← citeshttps://doi.org/10.1016/j.molstruc.2019.03.092openalex-snapshot
3D-QSAR, molecular docking and molecular dynamics simulations study of 3-pyrimidin-4-yl-oxazolidin-2-one derivatives to explore the structure requirements of mutant IDH1 inhibitors
inferred← citeshttps://doi.org/10.1016/j.neuint.2007.05.021openalex-snapshot
3D QSAR models for α2a-adrenoceptor agonists☆
inferred← citeshttps://doi.org/10.1016/s0026-895x(24)23034-0openalex-snapshot
Flavone Antagonists Bind Competitively with 2,3,7,8-Tetrachlorodibenzo-p-Dioxin (TCDD) to the Aryl Hydrocarbon Receptor But Inhibit Nuclear Uptake and Transformation
inferred← citeshttps://doi.org/10.1016/s0166-1280(02)00623-1openalex-snapshot
QSAR models in receptor-mediated effects: the nuclear receptor superfamily
inferred← citeshttps://doi.org/10.1016/s0166-1280(98)00082-7openalex-snapshot
Comparative molecular field analysis of protein tyrosine phosphatase low-molecular-weight substrates
inferred← citeshttps://doi.org/10.1016/s0223-5234(00)00141-0openalex-snapshot
The EVA spectral descriptor
inferred← citeshttps://doi.org/10.1016/s0223-5234(00)00168-9openalex-snapshot
Application of (quantitative) structure–activity relationships to progestagens: from serendipity to structure-based design
inferred← citeshttps://doi.org/10.1016/s0223-5234(01)01276-4openalex-snapshot
A comparative study of quantitative structure activity relationship methods based on antitumor diarylsulfonylureas
inferred← citeshttps://doi.org/10.1016/s0960-894x(97)00060-7openalex-snapshot
Antitumor agents. 1771. Design, syntheses, and biological evaluation of novel etoposide analogs bearing pyrrolecarboxamidino group as DNA topoisomerase II inhibitors
inferred← citeshttps://doi.org/10.1016/s0968-0896(01)00389-3openalex-snapshot
An Analysis of the Binding of Cocaine Analogues to the Monoamine Transporters Using Tensor Decomposition 3-D QSAR
inferred← citeshttps://doi.org/10.1016/s0968-0896(97)00023-0openalex-snapshot
2-D and 3-D modeling of imidazoline receptor ligands: Insights into pharmacophore
inferred← citeshttps://doi.org/10.1016/s0968-0896(97)10053-0openalex-snapshot
Comparative molecular field analysis of non-steroidal aromatase inhibitors: an extended model for two different structural classes
inferred← citeshttps://doi.org/10.1016/s1359-6446(97)01079-9openalex-snapshot
QSAR and 3D QSAR in drug design Part 1: methodology
inferred← citeshttps://doi.org/10.1021/ci000066dopenalex-snapshot
QSAR Models Using a Large Diverse Set of Estrogens
inferred← citeshttps://doi.org/10.1021/ci0103469openalex-snapshot
Novel ZE-Isomerism Descriptors Derived from Molecular Topology and Their Application to QSAR Analysis
inferred← citeshttps://doi.org/10.1021/ci025516bopenalex-snapshot
QSAR Modeling Using Chirality Descriptors Derived from Molecular Topology
inferred← citeshttps://doi.org/10.1021/ci030295aopenalex-snapshot
Implementing the Fisher's Discriminant Ratio in a k-Means Clustering Algorithm for Feature Selection and Data Set Trimming
inferred← citeshttps://doi.org/10.1021/ci034004+openalex-snapshot
A 3D QSAR Study on a Set of Dopamine D 4 Receptor Antagonists
inferred← citeshttps://doi.org/10.1021/ci049612jopenalex-snapshot
Improved CoMFA Modeling by Optimization of Settings
inferred← citeshttps://doi.org/10.1021/ci050314bopenalex-snapshot
Modeling Robust QSAR
inferred← citeshttps://doi.org/10.1021/ci2001154openalex-snapshot
A New Protocol for Predicting Novel GSK-3β ATP Competitive Inhibitors
inferred← citeshttps://doi.org/10.1021/ci300123xopenalex-snapshot
3-D QSAutogrid/R: An Alternative Procedure To Build 3-D QSAR Models. Methodologies and Applications
inferred← citeshttps://doi.org/10.1021/ci300231topenalex-snapshot
COSMOsar3D: Molecular Field Analysis Based on Local COSMO σ-Profiles
inferred← citeshttps://doi.org/10.1021/ci400181bopenalex-snapshot
Quantum Mechanics-Based Properties for 3D-QSAR
inferred← citeshttps://doi.org/10.1021/ci7002472openalex-snapshot
Consensus Adaptation of Fields for Molecular Comparison (AFMoC) Models Incorporate Ligand and Receptor Conformational Variability into Tailor-made Scoring Functions
inferred← citeshttps://doi.org/10.1021/ci980033mopenalex-snapshot
Novel Variable Selection Quantitative Structure−Property Relationship Approach Based on the k -Nearest-Neighbor Principle
inferred← citeshttps://doi.org/10.1021/cr950202ropenalex-snapshot
Quantum-Chemical Descriptors in QSAR/QSPR Studies
inferred← citeshttps://doi.org/10.1021/jm000048nopenalex-snapshot
A Refined 3-Dimensional QSAR of Cytochrome P450 2C9: Computational Predictions of Drug Interactions
inferred← citeshttps://doi.org/10.1021/jm020808popenalex-snapshot
DrugScore Meets CoMFA: Adaptation of Fields for Molecular Comparison (AFMoC) or How to Tailor Knowledge-Based Pair-Potentials to a Particular Protein
inferred← citeshttps://doi.org/10.1021/jm9601617openalex-snapshot
Reliability of Comparative Molecular Field Analysis Models: Effects of Data Scaling and Variable Selection Using a Set of Human Synovial Fluid Phospholipase A2Inhibitors
inferred← citeshttps://doi.org/10.1021/jm960491ropenalex-snapshot
Solution of the Conformation and Alignment Tensors for the Binding of Trimethoprim and Its Analogs to Dihydrofolate Reductase: 3D-Quantitative Structure−Activity Relationship Study Using Molecular Shape Analysis, 3-Way Partial Least-Squares Regression, and 3-Way Factor Analysis
inferred← citeshttps://doi.org/10.1021/pr0502267openalex-snapshot
Prediction of Binding Affinities between the Human Amphiphysin-1 SH3 Domain and Its Peptide Ligands Using Homology Modeling, Molecular Dynamics and Molecular Field Analysis
inferred← citeshttps://doi.org/10.1023/a:1007967517859openalex-snapshot
Comparison of 3D quantitative structure-activity relationship methods: Analysis of the in vitro antimalarial activity of 154 artemisinin analogues by hypothetical active-site lattice and comparative molecular field analysis
inferred← citeshttps://doi.org/10.1023/a:1007988708826openalex-snapshot
Evaluation of a novel infrared range vibration-based descriptor (EVA) for QSAR studies. 1. General application
inferred← citeshttps://doi.org/10.1023/a:1008012732081openalex-snapshot
Evaluation of a novel molecular vibration-based descriptor (EVA) for QSAR studies: 2. Model validation using a benchmark steroid dataset
inferred← citeshttps://doi.org/10.1023/a:1008026308790openalex-snapshot
EVA: A new theoretically based molecular descriptor for use in QSAR/QSPR analysis
inferred← citeshttps://doi.org/10.1023/a:1008052320014openalex-snapshot
An extensive ecdysteroid CoMFA
inferred← citeshttps://doi.org/10.1023/a:1008142124682openalex-snapshot
Global 3D-QSAR methods: MS-WHIM and autocorrelation
inferred← citeshttps://doi.org/10.1023/a:1008180020974openalex-snapshot
Evaluation of the EVA descriptor for QSAR studies: 3. The use of a genetic algorithm to search for models with enhanced predictive properties (EVA_GA)
inferred← citeshttps://doi.org/10.1023/a:1008198211292openalex-snapshot
Homology model directed alignment selection for comparative molecular field analysis: Application to photosystem II inhibitors
inferred← citeshttps://doi.org/10.1023/a:1017015028419openalex-snapshot
List of CoMFA references, 1993-1996
inferred← citeshttps://doi.org/10.1023/a:1017017601586openalex-snapshot
Cross-validated R2 guided region selection for CoMFA studies
inferred← citeshttps://doi.org/10.1023/a:1017050508855openalex-snapshot
The CoMFA steroids as a benchmark dataset for development of 3D QSAR methods
inferred← citeshttps://doi.org/10.1023/a:1017057332537openalex-snapshot
Recent progress in CoMFA methodology and related techniques
inferred← citeshttps://doi.org/10.1023/a:1017069619333openalex-snapshot
GOLPE-guided region selection
inferred← citeshttps://doi.org/10.1023/a:1020130418084openalex-snapshot
3D QSAR (COMFA) of a series of potent and highly selective VLA-4 antagonists
inferred← citeshttps://doi.org/10.1023/a:1020137802155openalex-snapshot
3D-QSAR and molecular modeling of HIV-1 integrase inhibitors
inferred← citeshttps://doi.org/10.1023/a:1020869118689openalex-snapshot
Predictive QSAR modeling based on diversity sampling of experimental datasets for the training and test set selection
inferred← citeshttps://doi.org/10.1023/a:1021372108686openalex-snapshot
Predictive QSAR modeling based on diversity sampling of experimental datasets for the training and test set selection
inferred← citeshttps://doi.org/10.1023/a:1022479510524openalex-snapshot
Combining NMR spectral and structural data to form models of polychlorinated dibenzodioxins, dibenzofurans, and biphenyls binding to the AhR
inferred← citeshttps://doi.org/10.1023/a:1027221424359openalex-snapshot
Similarity and Dissimilarity: A Medicinal Chemist's View
inferred← citeshttps://doi.org/10.1023/a:1027236711155openalex-snapshot
EVA: a novel theoretical descriptor for QSAR studies
inferred← citeshttps://doi.org/10.1038/srep34387openalex-snapshot
Prediction and evaluation of the lipase inhibitory activities of tea polyphenols with 3D-QSAR models
inferred← citeshttps://doi.org/10.1039/c3md00397copenalex-snapshot
Scaffold hopping of potential anti-tumor agents by WEGA: a shape-based approach
inferred← citeshttps://doi.org/10.1039/c4mb00350kopenalex-snapshot
Studies of N 9-arenthenyl purines as novel DFG-in and DFG-out dual Src/Abl inhibitors using 3D-QSAR, docking and molecular dynamics simulations
inferred← citeshttps://doi.org/10.1039/c5mb00036jopenalex-snapshot
Revealing the binding mode between respiratory syncytial virus fusion protein and benzimidazole-based inhibitors
inferred← citeshttps://doi.org/10.1039/c6ra19494jopenalex-snapshot
Computational analysis of binding between benzamide-based derivatives and Abl wt and T315I mutant kinases
inferred← citeshttps://doi.org/10.1039/d0nj04204hopenalex-snapshot
Structure–activity relationship analysis of a series of nonsteroidal analogues as androgen receptor antagonists
inferred← citeshttps://doi.org/10.1039/d0ra05119eopenalex-snapshot
Investigation of angiotensin-I-converting enzyme (ACE) inhibitory tri-peptides: a combination of 3D-QSAR and molecular docking simulations
inferred← citeshttps://doi.org/10.1039/d1nj05185gopenalex-snapshot
In silico design of RORγ inverse agonists based on 3D-QSAR and molecular docking
inferred← citeshttps://doi.org/10.1039/d2nj04492gopenalex-snapshot
Evaluation of novel HIV-1 protease inhibitors with DRV-resistance by utilizing 3D-QSAR molecular docking and molecular dynamics simulation
inferred← citeshttps://doi.org/10.1039/d4ra05342gopenalex-snapshot
Robust and predictive 3D-QSAR models for predicting the activities of novel oxadiazole derivatives as multifunctional anti-Alzheimer agents
inferred← citeshttps://doi.org/10.1063/1674-0068/30/cjcp1704066openalex-snapshot
Binding Mechanism and Molecular Design of Benzimidazole/Benzothiazole Derivatives as Potent Abl T315I Mutant Inhibitors
inferred← citeshttps://doi.org/10.1070/mc1998v008n02abeh000886openalex-snapshot
Modelling of the ‘structure–biological activity’ relationship for conformationally mobile molecules
inferred← citeshttps://doi.org/10.1080/07366299.2013.810967openalex-snapshot
3D-QSARStudies of Polyazaheterocyclic Ligands Used in Lanthanide and Actinide Extraction Processes
inferred← citeshttps://doi.org/10.1080/07391102.2023.2256870openalex-snapshot
Identification and optimization of TDP1 inhibitors from anthraquinone and chalcone derivatives: consensus scoring virtual screening and molecular simulations
inferred← citeshttps://doi.org/10.1080/08927022.2012.741235openalex-snapshot
3D-QSAR, docking and molecular dynamics for factor Xa inhibitors as anticoagulant agents
inferred← citeshttps://doi.org/10.1080/10629360310001624033openalex-snapshot
Comparative study of non nucleoside inhibitors with HIV-1 reverse transcriptase based on 3D-QSAR and docking
inferred← citeshttps://doi.org/10.1080/10629360903278677openalex-snapshot
3D-QSAR studies on triazolopiperazine amide inhibitors of dipeptidyl peptidase-IV as anti-diabetic agents
inferred← citeshttps://doi.org/10.1080/1062936x.2011.623320openalex-snapshot
QSAR models of cytochrome P450 enzyme 1A2 inhibitors using CoMFA, CoMSIA and HQSAR
inferred← citeshttps://doi.org/10.1080/1062936x.2014.955054openalex-snapshot
Docking-based CoMFA and CoMSIA studies on naphthyl-substituted diarylpyrimidines as NNRTIs
inferred← citeshttps://doi.org/10.1080/1062936x.2015.1095238openalex-snapshot
QSAR analysis of thiolactone derivatives using HQSAR, CoMFA and CoMSIA
inferred← citeshttps://doi.org/10.1080/14756360802201223openalex-snapshot
Particular interaction between pyrimethamine derivatives and quadruple mutant type dihydrofolate reductase of Plasmodium falciparum: CoMFA and quantum chemical calculations studies
inferred← citeshttps://doi.org/10.1088/1674-0068/22/05/473-480openalex-snapshot
Molecular Modeling and Design of Arylthioindole Derivatives as Tubulin Inhibitors
inferred← citeshttps://doi.org/10.1088/1674-0068/25/03/297-307openalex-snapshot
3D-QSAR and Docking Studies of Pyrido[2,3-d]pyrimidine Derivatives as Wee1 Inhibitors
inferred← citeshttps://doi.org/10.1111/cbdd.12425openalex-snapshot
In vitro Antiviral Effects and 3 D QSAR Study of Resveratrol Derivatives as Potent Inhibitors of Influenza H 1 N 1 Neuraminidase
inferred← citeshttps://doi.org/10.1111/cbdd.12917openalex-snapshot
Comparative molecular field analysis (CoMFA), topomer CoMFA, and hologram QSAR studies on a series of novel HIV‐1 protease inhibitors
inferred← citeshttps://doi.org/10.1111/cbdd.13438openalex-snapshot
Discovery of 2‐(3,4‐dialkoxyphenyl)‐2‐(substituted pyridazin‐3‐yl)acetonitriles as phosphodiesterase 4 inhibitors with anti‐neuroinflammation potential based on three‐dimensional quantitative structure–activity relationship study
inferred← citeshttps://doi.org/10.1111/j.1582-4934.2003.tb00229.xopenalex-snapshot
Correlation between the predicted and the observed biological activity of the symmetric and nonsymmetric cyclic urea derivatives used as HIV‐1 protease inhibitors. A 3D‐QSAR‐CoMFA method for new antiviral drug design
inferred← citeshttps://doi.org/10.1111/j.1747-0285.2007.00561.xopenalex-snapshot
Insight into the Metabolism Rate of Quinone Analogues from Molecular Dynamics Simulation and 3D‐QSMR Methods
inferred← citeshttps://doi.org/10.1111/j.1747-0285.2008.00639.xopenalex-snapshot
3D‐Quantitative Structure–Activity Relationship Studies on Benzothiadiazepine Hydroxamates as Inhibitors of Tumor Necrosis Factor‐α Converting Enzyme
inferred← citeshttps://doi.org/10.1111/j.1747-0285.2008.00656.xopenalex-snapshot
Computational Study of the Binding Mode of Epidermal Growth Factor Receptor Kinase Inhibitors
inferred← citeshttps://doi.org/10.1111/j.1747-0285.2008.00713.xopenalex-snapshot
Revealing Interaction Mode Between HIV‐1 Reverse Transcriptase and Diaryltriazine Analog Inhibitor
inferred← citeshttps://doi.org/10.1111/j.1747-0285.2008.00737.xopenalex-snapshot
Development of Predictive 3D‐QSAR CoMFA and CoMSIA Models for β‐aminohydroxamic Acid‐Derived Tumor Necrosis Factor‐α Converting Enzyme Inhibitors
inferred← citeshttps://doi.org/10.1111/j.1747-0285.2009.00789.xopenalex-snapshot
Three‐Dimensional Quantitative Structure–Activity Relationship Studies on c‐Src Inhibitors Based on Different Docking Methods
inferred← citeshttps://doi.org/10.1111/j.1747-0285.2009.00861.xopenalex-snapshot
Binding Orientations, QSAR, and Molecular Design of Thiophene Derivative Inhibitors
inferred← citeshttps://doi.org/10.1111/j.1747-0285.2009.00935.xopenalex-snapshot
Computational Study of CCR5 Antagonist with Support Vector Machines and Three Dimensional Quantitative Structure Activity Relationship Methods
inferred← citeshttps://doi.org/10.1111/j.1747-0285.2011.01146.xopenalex-snapshot
Exploring QSARs for 5‐Lipoxygenase (5‐LO) Inhibitory Activity of 2‐Substituted 5‐Hydroxyindole‐3‐Carboxylates by CoMFA and CoMSIA
inferred← citeshttps://doi.org/10.1111/j.1747-0285.2011.01168.xopenalex-snapshot
3D‐QSAR Studies of JNK1 Inhibitors Utilizing Various Alignment Methods
inferred← citeshttps://doi.org/10.1111/j.1747-0285.2012.01375.xopenalex-snapshot
Computational Insights into the Inhibition of Inosine 5′‐Monophosphate Dehydrogenase by Mycophenolic Acid Analogs: Three‐Dimensional Quantitative Structure–Activity Relationship and Molecular Docking Studies
inferred← citeshttps://doi.org/10.1111/j.1747-0285.2012.01385.xopenalex-snapshot
Theoretical Studies of QSAR and Molecular Design on a Novel Series of Ethynyl‐3‐Quinolinecarbonitriles as Src Inhibitors
inferred← citeshttps://doi.org/10.1111/j.2042-7158.1958.tb10331.xopenalex-snapshot
STRUCTURE—ACTIVITY RELATIONSHIPS
inferred← citeshttps://doi.org/10.1135/cccc2011070openalex-snapshot
Docking alignment-3D-QSAR of a new class of potent and non-chiral indole-3-carboxamide-based renin inhibitors
inferred← citeshttps://doi.org/10.1142/s0219633608003745openalex-snapshot
2D/3D-QSAR STUDY ON ANALOGUES OF 2-METHOXYESTRADIOL WITH ANTICANCER ACTIVITY
showing the first 200 of 244 · page through all 244
Editorial review for independent work. ICSAC — the Institute for Complexity Science and Advanced Computing — runs a structured editorial panel for researchers publishing outside journals, and publishes on CiteStamp rails. Submission is free and goes through ORCID: icsacinstitute.org/submit.