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On Combining Recursive Partitioning and Simulated Annealing To Detect Groups ofBiologically Active Compounds
Using Molecular Quantum Similarity Measures under Stochastic Transformation ToDescribe Physical Properties of Molecular Systems
METAPRINT: A Metabolic Fingerprint. Application to Cassette Design forHigh-Throughput ADME Screening
Correlation of the Melting Points of Potential Ionic Liquids (Imidazolium Bromides andBenzimidazolium Bromides) Using the CODESSA Program
Predicting Caco-2 Cell Permeation Coefficients of Organic Molecules UsingMembrane-Interaction QSAR Analysis
The Estimation of Melting Points and Fusion Enthalpies Using ExperimentalSolubilities, Estimated Total Phase Change Entropies, and Mobile Order and DisorderTheory
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A General QSPR Treatment for Dielectric Constants of Organic Compounds
A New Class of Molecular Shape Descriptors. 1. Theory and Properties
A Chinese Postman Problem Based on DNA Computing
A Patent Searcher's Personal Chronicle: 40 Years in the Evolution of a Profession
Three-Dimensional Quantitative Structure−Property Relationship (3D-QSPR) Modelsfor Prediction of Thermodynamic Properties of Polychlorinated Biphenyls (PCBs): Enthalpy of Vaporization
Molecular Design Based on 3D-Pharmacophore. Application to 5-HT SubtypesReceptors
The “Latent Membrane Permeability” Concept: QSPR Analysis of Inter/Intralaboratorically Variable Caco-2 Permeability
Prediction of Glass Transition Temperatures from Monomer and Repeat Unit StructureUsing Computational Neural Networks
Reaction Space Map Representation of the Chlorination/Dechlorination Reactions ofPolychlorobenzenes
Analytical Estimation of Scaling Behavior for the Entanglement Complexity of a BondNetwork
Electronic Structure of Some Adenosine Receptor Antagonists. VQSAR Investigation
Fuzzy ARTMAP and Back-Propagation Neural Networks Based QuantitativeStructure−Property Relationships (QSPRs) for Octanol−Water Partition Coefficient ofOrganic Compounds
Heuristics for Similarity Searching of Chemical Graphs Using a Maximum CommonEdge Subgraph Algorithm
The Comparative Molecular Surface Analysis (COMSA) − A Nongrid 3D QSARMethod by a Coupled Neural Network and PLS System: Predicting pKa Values ofBenzoic and Alkanoic Acids
SIRS-SS: A System for Simulating IR/Raman Spectra. 2. Procedures and Performance
New Diversity Calculations Algorithms Used for Compound Selection
A Web-Based 3D-Database Pharmacophore Searching Tool for Drug Discovery
Fast Generation of an Alkane-Series Dictionary Ordered by Side-Chain Complexity
A Versatile Structural Domain Analysis Server Using Profile Weight Matrices
Chemical Library Subset Selection Algorithms: A Unified Derivation Using SpatialStatistics
E-State Modeling of HIV-1 Protease Inhibitor Binding Independent of 3D Information
Information and Organic Molecules: Structure Considerations via Integer Statistics
Approximate Derivative Calculated by Using Continuous Wavelet Transform
Combinatorial Library Design Using a Multiobjective Genetic Algorithm
Java Classes for Managing Chemical Information and Solving Generalized EquilibriumProblems
On a Nonelementary Progress Curve Equation and Its Application in Enzyme Kinetics
Validation of Structural Proposals by Substructure Analysis and 13C NMR ChemicalShift Prediction
MECHGEN: Computer Aided Generation and Reduction of Reaction Mechanisms
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