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Improving the Predicting Power of Partial Order Based QSARs through LinearExtensions
Graphic Representation of Configuration in Two-Dimensional Space. CurrentConventions, Clarifications, and Proposed Extensions,
Novel ZE-Isomerism Descriptors Derived from Molecular Topology and TheirApplication to QSAR Analysis
Enthalpy of the Gas-Phase CO2 + Mg Reaction from ab Initio Total Energies
An Ontology for Pharmaceutical Ligands and Its Application for in Silico Screening andLibrary Design
MTD-PLS: A PLS-Based Variant of the MTD Method. 2. Mapping Ligand−ReceptorInteractions. Enzymatic Acetic Acid Esters Hydrolysis
Cassette Dosing Approach and Quantitative Structure−Pharmacokinetic RelationshipStudy of Antifungal N-Myristoyltransferase Inhibitors
The Interrelation of Physicochemical Parameters and Topological Descriptors for aSeries of β-Blocking Agents
Novel Methods for the Prediction of logP, pKa, and logD
Median Partitioning: A Novel Method for the Selection of Representative Subsets fromLarge Compound Pools
Using Molecular Equivalence Numbers To Visually Explore Structural Features thatDistinguish Chemical Libraries
Modeling Large Macromolecular Structures Using Promolecular Densities
Genetic Algorithm Guided Selection: Variable Selection and Subset Selection
Novel Atomic-Level-Based AI Topological Descriptors: Application toQSPR/QSAR Modeling
On the Use of Neural Network Ensembles in QSAR and QSPR
Structure-Based Classification of Antibacterial Activity
Chemical Information Based Scaling of Molecular Descriptors: A Universal ChemicalScale for Library Design and Analysis
A Method for Correlations Analysis of Coordinates: Applications for MolecularConformations
Prediction of Ultraviolet Spectral Absorbance Using Quantitative Structure−PropertyRelationships
Molecular Design Based on 3D-Pharmacophore. Application to 5-HT4 Receptor
Comparative Molecular Field Analysis (CoMFA) of Anionic Azo Dye-Fiber Affinities I: Gas-Phase Molecular Orbital Descriptors
On the Parametrization of the Toxicity of Organic Chemicals to Tetrahymena pyriformis.The Problem of Establishing a Uniform Activity
Assessment of the Macrocyclic Effect for the Complexation of Crown-Ethers with AlkaliCations Using the Substructural Molecular Fragments Method
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