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Conformational Coverage by a Genetic Algorithm

https://doi.org/10.1021/ci990303g
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What this work says

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

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‘Dynamic’ QSAR For Semicarbazide-induced Mortality in Frog Embryos
inferredcites →https://doi.org/10.1002/(sici)1521-3838(199810)17:05<437::aid-qsar437>3.0.co;2-kopenalex-snapshot
A Kinetic Analysis of the Conformational Flexibility of Steroid Hormones
inferredcites →https://doi.org/10.1002/(sici)1521-3838(199906)18:2<139::aid-qsar139>3.0.co;2-kopenalex-snapshot
New developments in a hazard identification algorithm for hormone receptor ligands
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Molecular Mechanics Calculations
inferredcites →https://doi.org/10.1002/bip.360320107openalex-snapshot
Conformational analysis of a dinucleotide photodimer with the aid of the genetic algorithm
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QUANTITATIVE STRUCTURE–ACTIVITY RELATIONSHIPS FOR POLYCHLORINATED HYDROXYBIPHENYL ESTROGEN RECEPTOR BINDING AFFINITY: AN ASSESSMENT OF CONFORMER FLEXIBILITY
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THE ROLE OF LIGAND FLEXIBILITY IN PREDICTING BIOLOGICAL ACTIVITY: STRUCTURE–ACTIVITY RELATIONSHIPS FOR ARYL HYDROCARBON, ESTROGEN, AND ANDROGEN RECEPTOR BINDING AFFINITY
inferredcites →https://doi.org/10.1002/jcc.540090409openalex-snapshot
The multiple minimum problem in molecular modeling. Tree searching internal coordinate conformational space
inferredcites →https://doi.org/10.1002/jcc.540130608openalex-snapshot
Conformational analysis of flexible ligands in macromolecular receptor sites
inferredcites →https://doi.org/10.1002/qsar.19940130308openalex-snapshot
Dynamic QSAR: A New Search for Active Conformations and Significant Stereoelectronic Indices
inferredcites →https://doi.org/10.1007/978-3-642-78027-1_1openalex-snapshot
Chemistry in Three Dimensions
inferredcites →https://doi.org/10.1007/bf01590992openalex-snapshot
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Molecular recognition using a binary genetic search algorithm
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Molecular modeling of steroidal estrogens: Novel conformations and their role in biological activity
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Genetic Algorithms for Chemical Structure Handling and Molecular Recognition
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Flexible 3D searching: The directed tweak technique
inferredcites →https://doi.org/10.1021/ci00017a026openalex-snapshot
Pharmacophoric pattern matching in files of three-dimensional chemical structures: Comparison of conformational-searching algorithms for flexible searching
inferredcites →https://doi.org/10.1021/ci00018a001openalex-snapshot
3DGEN: A system for exhaustive 3D molecular design proceeding from molecular topology
inferredcites →https://doi.org/10.1021/ci00024a018openalex-snapshot
Analysis of Conformational Coverage. 1. Validation and Estimation of Coverage
inferredcites →https://doi.org/10.1021/ci00024a019openalex-snapshot
Analysis of Conformational Coverage. 2. Applications of Conformational Models
inferredcites →https://doi.org/10.1021/ci00057a005openalex-snapshot
SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules
inferredcites →https://doi.org/10.1021/ci00057a006openalex-snapshot
CHEMTEXT
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Quality Criteria of Genetic Algorithms for Structure Optimization
inferredcites →https://doi.org/10.1021/ci970433uopenalex-snapshot
Genetic Algorithms in Conformational Analysis
inferredcites →https://doi.org/10.1021/ci970438ropenalex-snapshot
Superposition of Three-Dimensional Chemical Structures Allowing for Conformational Flexibility by a Hybrid Method
inferredcites →https://doi.org/10.1021/es00005a019openalex-snapshot
QSAR Evaluation of .alpha.-Terthienyl Phototoxicity
inferredcites →https://doi.org/10.1021/es970451sopenalex-snapshot
A Computationally-Based Hazard Identification Algorithm That Incorporates Ligand Flexibility. 1. Identification of Potential Androgen Receptor Ligands
inferredcites →https://doi.org/10.1021/ja00194a035openalex-snapshot
An internal-coordinate Monte Carlo method for searching conformational space
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Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins
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Correlation of structure and activity in ansamycins: structure, conformation, and interactions of antibiotic rifamycin S
inferredcites →https://doi.org/10.1289/ehp.961041302openalex-snapshot
A QSAR Evaluation of Ah Receptor Binding of Halogenated Aromatic Xenobiotics
inferredcites →https://doi.org/10.1289/ehp.961041309openalex-snapshot
Benzene-Induced Chromosome Aberrations: A Follow-Up Study
inferredcites →https://doi.org/10.5860/choice.27-0936openalex-snapshot
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What points at this work

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

inferred← citeshttps://doi.org/10.1002/9783527613168.ch2openalex-snapshot
Small‐molecule Geometry Optimization and Conformational Search
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Evolutionary Algorithms and Their Applications in Chemistry
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Quantum Chemical Descriptors in Structure—Activity Relationships: Calculation, Interpretation, and Comparison of Methods
inferred← citeshttps://doi.org/10.1002/qsar.200330853openalex-snapshot
COREPA‐M: A Multi‐Dimensional Formulation of COREPA
inferred← citeshttps://doi.org/10.1007/978-1-4020-5941-4_14openalex-snapshot
Protein-Protein Docking Using Three-Dimensional Reduced Representations and Based on a Genetic Algorithm
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Accessing and Using Chemical Databases
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Application of Virtual Reality as a Tool for Structural Analysis of Molecules – Steroids, Pharmaceuticals and Pesticides
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Evolutionary Algorithms in Drug Design
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hERG blocking potential of acids and zwitterions characterized by three thresholds for acidity, size and reactivity
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The effect of variations in phospholipid and sterol structure on the nature of lipid–sterol interactions in lipid bilayer model membranes
inferred← citeshttps://doi.org/10.1016/j.tiv.2010.09.017openalex-snapshot
Development of a mechanistic SAR model for the detection of phototoxic chemicals and use in an integrated testing strategy
inferred← citeshttps://doi.org/10.1016/s0166-1280(02)00625-5openalex-snapshot
Dynamic 3D QSAR techniques: applications in toxicology
inferred← citeshttps://doi.org/10.1016/s0922-3487(03)23004-5openalex-snapshot
Genetic algorithms in molecular modelling: a review
inferred← citeshttps://doi.org/10.1021/acs.jctc.0c00648openalex-snapshot
Efficient Amino Acid Conformer Search with Bayesian Optimization
inferred← citeshttps://doi.org/10.1021/acs.jctc.5b00930openalex-snapshot
Free Energy-Based Conformational Search Algorithm Using the Movable Type Sampling Method
inferred← citeshttps://doi.org/10.1021/ci0498463openalex-snapshot
2D-3D Migration of Large Chemical Inventories with Conformational Multiplication. Application of the Genetic Algorithm
inferred← citeshttps://doi.org/10.1021/ci060142yopenalex-snapshot
Representation of Chemical Information in OASIS Centralized 3D Database for Existing Chemicals
inferred← citeshttps://doi.org/10.1021/ci6005646openalex-snapshot
Generating Conformer Ensembles Using a Multiobjective Genetic Algorithm
inferred← citeshttps://doi.org/10.1021/ci700014hopenalex-snapshot
Conformational Coverage by a Genetic Algorithm: Saturation of Conformational Space
inferred← citeshttps://doi.org/10.1021/tx200547sopenalex-snapshot
Investigating the Relationship between in Vitro–in Vivo Genotoxicity: Derivation of Mechanistic QSAR Models for in Vivo Liver Genotoxicity and in Vivo Bone Marrow Micronucleus Formation Which Encompass Metabolism
inferred← citeshttps://doi.org/10.1021/tx700249qopenalex-snapshot
Identifying the Structural Requirements for Chromosomal Aberration by Incorporating Molecular Flexibility and Metabolic Activation of Chemicals
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Exploring torsional conformer space with physical prior mean function-driven meta-Gaussian processes
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Development and validation of an average mammalian estrogen receptor-based QSAR model
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Charged partial surface area (CPSA) descriptors QSAR applications
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Quantitative prediction of biodegradability, metabolite distribution and toxicity of stable metabolites
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In silicomodelling of hazard endpoints: current problems and perspectives
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POP s : A QSAR System for Developing Categories for Persistent, Bioacculative and Toxic Chemicals and their Metabolites
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Mechanism-based common reactivity pattern (COREPA) modelling of aryl hydrocarbon receptor binding affinity
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Base-line model for identifying the bioaccumulation potential of chemicals
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Cyndi: a multi-objective evolution algorithm based method for bioactive molecular conformational generation
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Bayesian optimization for conformer generation
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Quantum Chemical Descriptors in Structure-Activity Relationships — Calculation, Interpretation, and Comparison of Methods
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Criterion of molecular size to evaluate the bioaccumulation potential of chemicals in fish
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Efficient Cysteine Conformer Search with Bayesian Optimization
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Développement d’outils statistiques d’évaluation de méthodes de criblage virtuel : courbes de prédictivité & Screening Explorer
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