-
6
-
Comparative Molecular Similarity Indices Analysis: CoMSIA
-
14
-
Molecular Similarity Characterization Using CoMFA
-
16
-
A Critical Review of Recent CoMFA Applications
-
3
-
3D QSAR: Current State, Scope, and Limitations
-
3
-
Progress in Force-Field Calculations of Molecular Interaction Fields and Intermolecular Interactions
-
19
-
Comparative Binding Energy Analysis
-
25
-
Recent Progress in CoMFA Methodology and Related Techniques
-
35
-
Receptor-Based Prediction of Binding Affinities
-
41
-
Improving the Predictive Quality of CoMFA Models
-
57
-
Cross-Validated <Emphasis Type="Italic">R</Emphasis><Superscript>2</Superscript> Guided Region Selection for CoMFA Studies
-
63
-
<Emphasis Type="Italic">A Priori</Emphasis> Prediction of Ligand Affinity by Energy Minimization
-
71
-
GOLPE-Guided Region Selection
-
85
-
Rapid Estimation of Relative Binding Affinities of Enzyme Inhibitors
-
99
-
Binding Affinities and Non-Bonded Interaction Energies
-
105
-
Alternative Partial Least-Squares (PLS) Algorithms
-
115
-
Molecular Mechanics Calculations on Protein-Ligand Complexes
-
117
-
Receptor Surface Models
-
131
-
Some Biological Applications of Semiempirical MO Theory
-
135
-
Pseudoreceptor Modelling in Drug Design: Applications of Yak and PrGen
-
159
-
Genetically Evolved Receptor Models (GERM) as a 3D QSAR Tool
-
161
-
Density-Functional Theory and Molecular Dynamics: A New Perspective for Simulations of Biological Systems
-
167
-
3D QSAR of Flexible Molecules Using Tensor Representation
-
169
-
Density-Functional Theory Investigations of Enzyme-substrate Interactions
-
181
-
Molecular Dynamics Simulations: A Tool for Drug Design
-
183
-
Comparative Molecular Moment Analysis (CoMMA)
-
199
-
The CoMFA Steroids as a Benchmark Dataset for Development of 3D QSAR Methods
-
213
-
Bioisosterism and Molecular Diversity
-
225
-
Similarity and Dissimilarity: A Medicinal Chemist’s View
-
233
-
Building a Bridge between G-Protein-Coupled Receptor Modelling, Protein Crystallography and 3D QSAR Studies for Ligand Design
-
253
-
Pharmacophore Modelling: Methods,Experimental Verification and Applications
-
273
-
The Use of Self-organizing Neural Networks in Drug Design
-
301
-
Calculation of Structural Similarity by the Alignment of Molecular Electrostatic Potentials
-
321
-
Explicit Calculation of 3D Molecular Similarity
-
339
-
Novel Software Tools for Chemical Diversity
-
355
-
New 3D Molecular Descriptors: The WHIM theory and QSAR Applications
-
381
-
EVA: A Novel Theoretical Descriptor for QSAR Studies
