Chemoinformatics : Concepts, Methods, and Tools for Drug Discovery - Bajorath, Jürgen.; SpringerLink (Online service) (Totowa, NJ : Humana Press : Imprint: Humana, 2004)
Molecular Similarity Measures -- Evaluation of Molecular Similarity and Molecular Diversity Methods Using Biological Activity Data -- A Web-Based Chemoinformatics System for Drug Discovery -- Application of Chemoinformatics to High-Throughput Screening -- Strategies for the Identification and Generation of Informative Compound Sets -- Methods for Applying the Quantitative Structure-Activity Relationship Paradigm -- 3D-LogP -- Derivation and Applications of Molecular Descriptors Based on Approximate Surface Area -- Cell-Based Partitioning -- Partitioning in Binary-Transformed Chemical Descriptor Spaces -- Comparison of Methods Based on Diversity and Similarity for Molecule Selection and the Analysis of Drug Discovery Data -- Using Recursive Partitioning Analysis to Evaluate Compound Selection Methods -- Designing Combinatorial Libraries Optimized on Multiple Objectives -- Approaches to Target Class Combinatorial Library Design -- Simulated Annealing -- Genetic Algorithms for Classification of Olfactory Stimulants -- How to Describe Chirality and Conformational Flexibility -- Novel Scoring Methods in Virtual Ligand Screening -- Prediction of Drug-Like Molecular Properties.
Keywords: Pharmacy; Pharmacy