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Stochastic versus Stepwise Strategies for Quantitative Structure−Activity Relationship GenerationHow Much Effort May the Mining for Successful QSAR Models Take?

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What this work says

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

inferredcites →https://doi.org/10.1007/bf02163027openalex-snapshot

Singular value decomposition and least squares solutions

inferredcites →https://doi.org/10.1007/s00500-006-0053-yopenalex-snapshot

Optimized Evolutionary Strategies in Conformational Sampling

inferredcites →https://doi.org/10.1007/s10822-005-9008-0openalex-snapshot

Substructural fragments: an universal language to encode reactions, molecular and supramolecular structures

inferredcites →https://doi.org/10.1007/s11030-005-9006-0openalex-snapshot

Toxicity of Aliphatic Ethers: A Comparative Study

inferredcites →https://doi.org/10.1016/j.shpsc.2005.07.003openalex-snapshot

Integrating research and development: the emergence of rational drug design in the pharmaceutical industry

inferredcites →https://doi.org/10.1016/s0165-9936(03)00607-1openalex-snapshot

Cross-validation as the objective function for variable-selection techniques

inferredcites →https://doi.org/10.1021/ci010318qopenalex-snapshot

Assessment of the Macrocyclic Effect for the Complexation of Crown-Ethers with Alkali Cations Using the Substructural Molecular Fragments Method

inferredcites →https://doi.org/10.1021/ci020388copenalex-snapshot

Anti-HIV Activity of HEPT, TIBO, and Cyclic Urea Derivatives: Structure−Property Studies, Focused Combinatorial Library Generation, and Hits Selection Using Substructural Molecular Fragments Method

inferredcites →https://doi.org/10.1021/ci025626iopenalex-snapshot

Assessing Model Fit by Cross-Validation

inferredcites →https://doi.org/10.1021/ci025636jopenalex-snapshot

Toward Generating Simpler QSAR Models: Nonlinear Multivariate Regression versus Several Neural Network Ensembles and Some Related Methods

inferredcites →https://doi.org/10.1021/ci0504216openalex-snapshot

Benchmarking of Linear and Nonlinear Approaches for Quantitative Structure−Property Relationship Studies of Metal Complexation with Ionophores

inferredcites →https://doi.org/10.1021/ci9901340openalex-snapshot

Modeling of Ion Complexation and Extraction Using Substructural Molecular Fragments

inferredcites →https://doi.org/10.1021/jm00005a005openalex-snapshot

Synthesis and Anti-HIV-1 Activity of 4,5,6,7-Tetrahydro-5-methylimidazo[4,5,1-jk][1,4]benzodiazepin-2(1H)-one (TIBO) Derivatives. 3

inferredcites →https://doi.org/10.1021/jm00015a008openalex-snapshot

Synthesis and Antiviral Activity of 6-Benzyl Analogs of 1-[(2-Hydroxyethoxy)methyl]-5-(phenylthio)thymine (HEPT) as Potent and Selective Anti-HIV-1 Agents

inferredcites →https://doi.org/10.1021/jm00105a056openalex-snapshot

Inhibitors of cholesterol biosynthesis. 3. Tetrahydro-4-hydroxy-6-[2-(1H-pyrrol-1-yl)ethyl]-2H-pyran 2-one inhibitors of HMG-CoA reductase. 2. Effects of introducing substituents at positions three and four of the pyrrole nucleus

inferredcites →https://doi.org/10.1021/jm00108a042openalex-snapshot

Novel synthesis and biochemical properties of an [125I]-labeled photoaffinity probe for thromboxane A2/prostaglandin H2 receptors

inferredcites →https://doi.org/10.1021/jm00132a002openalex-snapshot

A novel lead for specific anti-HIV-1 agents: 1-[(2-hydroxyethoxy)methyl]-6-(phenylthio)thymine

inferredcites →https://doi.org/10.1021/jm0500673openalex-snapshot

G-Protein-Coupled Receptor Affinity Prediction Based on the Use of a Profiling Dataset: QSAR Design, Synthesis, and Experimental Validation

inferredcites →https://doi.org/10.1021/jm9602773openalex-snapshot

HIV Protease Inhibitory Bis-benzamide Cyclic Ureas: A Quantitative Structure−Activity Relationship Analysis

inferredcites →https://doi.org/10.1021/jm970288bopenalex-snapshot

Nonsymmetrically Substituted Cyclic Urea HIV Protease Inhibitors

inferredcites →https://doi.org/10.1021/jm970732aopenalex-snapshot

Three-Dimensional Quantitative Similarity−Activity Relationships (3D QSiAR) from SEAL Similarity Matrices

inferredcites →https://doi.org/10.1080/00401706.1969.10490657openalex-snapshot

Procedures for Detecting Outlying Observations in Samples

inferredcites →https://doi.org/10.1080/07328319108046487openalex-snapshot

Lithiation of Uracilnucleosides and its Application to the Synthesis of a New Class of Anti-HIV-1 Acyclonucleosides

What points at this work

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

inferred← citeshttps://doi.org/10.1002/9781118783344.ch6openalex-snapshot

Maximizing the Power of a Local Model for ADMET‐Property Prediction

inferred← citeshttps://doi.org/10.1002/9783527628766.biblioopenalex-snapshot

Bibliography

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Electrochemical Properties of Substituted 2‐Methyl‐1,4‐Naphthoquinones: Redox Behavior Predictions

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3‐Heterocycle‐Phenyl N‐Alkylcarbamates as FAAH Inhibitors: Design, Synthesis and 3D‐QSAR Studies

inferred← citeshttps://doi.org/10.1002/jcc.21002openalex-snapshot

QSAR study of malonyl‐CoA decarboxylase inhibitors using GA‐MLR and a new strategy of consensus modeling

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ISIDA Property‐Labelled Fragment Descriptors

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Consensus QSAR Related to Global or MOA Models: Application to Acute Toxicity for Fish

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Target‐Driven Subspace Mapping Methods and Their Applicability Domain Estimation

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QSAR Modelling of CYP3A4 Inhibition as a Screening Tool in the Context of DrugDrug Interaction Studies

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A Short Review of Chemical Reaction Database Systems, Computer‐Aided Synthesis Design, Reaction Prediction and Synthetic Feasibility

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Multi‐Objective Feature Selection in QSAR Using a Machine Learning Approach

inferred← citeshttps://doi.org/10.1007/978-1-60761-839-3_9openalex-snapshot

Fragment Descriptors in Structure–Property Modeling and Virtual Screening

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Predictive QSAR Modeling: Methods and Applications in Drug Discovery and Chemical Risk Assessment

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Predictive QSAR Modeling: Methods and Applications in Drug Discovery and Chemical Risk Assessment

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Predictive QSAR Modeling: Methods and Applications in Drug Discovery and Chemical Risk Assessment

inferred← citeshttps://doi.org/10.1007/978-94-007-6169-8_37-3openalex-snapshot

Predictive QSAR Modeling: Methods and Applications in Drug Discovery and Chemical Risk Assessment

inferred← citeshttps://doi.org/10.1007/s10822-011-9416-2openalex-snapshot

Local neighborhood behavior in a combinatorial library context

inferred← citeshttps://doi.org/10.1007/s10822-014-9741-3openalex-snapshot

QSPR ensemble modelling of the 1:1 and 1:2 complexation of Co2+, Ni2+, and Cu2+ with organic ligands: relationships between stability constants

inferred← citeshttps://doi.org/10.1007/s10822-014-9743-1openalex-snapshot

Computational chemogenomics: Is it more than inductive transfer?

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Stability constants of complexes of Zn2+, Cd2+, and Hg2+ with organic ligands: QSPR consensus modeling and design of new metal binders

inferred← citeshttps://doi.org/10.1007/s10847-012-0185-xopenalex-snapshot

QSPR ensemble modelling of alkaline-earth metal complexation

inferred← citeshttps://doi.org/10.1016/j.tca.2012.11.024openalex-snapshot

Publicly available models to predict normal boiling point of organic compounds

inferred← citeshttps://doi.org/10.1021/ac403544kopenalex-snapshot

Quantitative Structure–Property Relationship Modeling: A Valuable Support in High-Throughput Screening Quality Control

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Applicability Domains for Classification Problems: Benchmarking of Distance to Models for Ames Mutagenicity Set

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Machine Learning Methods for Property Prediction in Chemoinformatics:Quo Vadis?

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Models for Identification of Erroneous Atom-to-Atom Mapping of Reactions Performed by Automated Algorithms

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Fuzzy Tricentric Pharmacophore Fingerprints. 2. Application of Topological Fuzzy Pharmacophore Triplets in Quantitative Structure−Activity Relationships

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Predicting the Predictability: A Unified Approach to the Applicability Domain Problem of QSAR Models

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Quantitative Structure–Property Relationship (QSPR) Modeling of Normal Boiling Point Temperature and Composition of Binary Azeotropes

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Topological Pharmacophores

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Prenylated (iso)flavonoids as antimicrobial agents : production, activity and mode of action

inferred← citeshttps://doi.org/10.25177/jccmm.5.1.ra.10752openalex-snapshot

Quantum and Structural Molecular Fragment models used to predict anti-inflammatory activity

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Chemical Graph Theory for Property Modeling in QSAR and QSPR—Charming QSAR & QSPR

inferred← citeshttps://doi.org/10.70675/50158fa9z2b5fz48cfzb16cz4f95b63cb87fopenalex-snapshot

Property-enriched fragment descriptors for adaptive QSAR

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