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Conformational Coverage by a Genetic Algorithm: Saturation of Conformational Space
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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/(sici)1096-987x(19991130)20:15<1671::aid-jcc7>3.0.co;2-yopenalex-snapshot
Low-mode conformational search elucidated: Application to C39H80 and flexible docking of 9-deazaguanine inhibitors into PNP
inferredcites →https://doi.org/10.1002/chin.200642205openalex-snapshot
Comparative Performance Assessment of the Conformational Model Generators Omega and Catalyst: A Large‐Scale Survey on the Retrieval of Protein‐Bound Ligand Conformations.
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.200330853openalex-snapshot
COREPA‐M: A Multi‐Dimensional Formulation of COREPA
inferredcites →https://doi.org/10.1006/jmbi.1994.1052openalex-snapshot
Biased Probability Monte Carlo Conformational Searches and Electrostatic Calculations for Peptides and Proteins
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A genetic algorithm for flexible molecular overlay and pharmacophore elucidation
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Constrained search of conformational hyperspace
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Dynamic 3D QSAR techniques: applications in toxicology
inferredcites →https://doi.org/10.1016/s1093-3263(97)00014-4openalex-snapshot
Conformational analysis using distance geometry methods
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/ci049753lopenalex-snapshot
Comparative Analysis of Protein-Bound Ligand Conformations with Respect to Catalyst's Conformational Space Subsampling Algorithms
inferredcites →https://doi.org/10.1021/ci0498463openalex-snapshot
2D-3D Migration of Large Chemical Inventories with Conformational Multiplication. Application of the Genetic Algorithm
inferredcites →https://doi.org/10.1021/ci0503255openalex-snapshot
On Evaluating Molecular-Docking Methods for Pose Prediction and Enrichment Factors
inferredcites →https://doi.org/10.1021/ci060084gopenalex-snapshot
Comparative Performance Assessment of the Conformational Model Generators Omega and Catalyst: A Large-Scale Survey on the Retrieval of Protein-Bound Ligand Conformations
inferredcites →https://doi.org/10.1021/ci060142yopenalex-snapshot
Representation of Chemical Information in OASIS Centralized 3D Database for Existing Chemicals
inferredcites →https://doi.org/10.1021/ci990303gopenalex-snapshot
Conformational Coverage by a Genetic Algorithm
inferredcites →https://doi.org/10.1023/a:1007907728892openalex-snapshot
QXP: Powerful, rapid computer algorithms for structure-based drug design
inferredcites →https://doi.org/10.1080/10915810591000631openalex-snapshot
Skin Sensitization: Modeling Based on Skin Metabolism Simulation and Formation of Protein Conjugates
inferredcites →https://doi.org/10.1093/toxsci/58.2.253openalex-snapshot
A Computationally Based Identification Algorithm for Estrogen Receptor Ligands: Part 1. Predicting hERalpha Binding Affinity
inferredcites →https://doi.org/10.1093/toxsci/58.2.270openalex-snapshot
A Computationally Based Identification Algorithm for Estrogen Receptor Ligands: Part 2. Evaluation of a hERalpha Binding Affinity Model
inferredcites →https://doi.org/10.2174/1381612043452596openalex-snapshot
A Systematic Approach to Simulating Metabolism in Computational Toxicology. I. The TIMES Heuristic Modelling Framework
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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Dynamic clustering threshold reduces conformer ensemble size while maintaining a biologically relevant ensemble
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Conformation Generation: The State of the Art
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Free Energy-Based Conformational Search Algorithm Using the Movable Type Sampling Method
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Short Nonbonded Contact Distances in Organic Molecules and Their Use as Atom-Clash Criteria in Conformer Validation and Searching
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Use of Genotoxicity Information in the Development of Integrated Testing Strategies (ITS) for Skin Sensitization
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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
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Identifying the Structural Requirements for Chromosomal Aberration by Incorporating Molecular Flexibility and Metabolic Activation of Chemicals
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Automated exploration of the low-energy chemical space with fast quantum chemical methods
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Structural characterisation of natural products by means of quantum chemical calculations of NMR parameters: new insights
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Mechanism-based common reactivity pattern (COREPA) modelling of aryl hydrocarbon receptor binding affinity
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4D-QSAR study of HEPT derivatives by electron conformational–genetic algorithm method
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Comprehensive 4D-QSAR Analysis for Predicting the Biological Activity of Quinazoline: Integrating Electron Conformational and Genetic Algorithm Approaches through a Unified Framework to Uncover Essential Pharmacophoric Features
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