Rational Drug Design Novel Methodology and Practical Applications,9780841236035

Rational Drug Design Novel Methodology and Practical Applications

by ;
ISBN13: 9780841236035
ISBN10: 0841236038
Format: Hardcover
Pub. Date: 1999-08-05
Publisher(s): American Chemical Society
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Summary

This book is an overview of current progress in drug design, applications of drug design, and new methodologies. It focuses on energetics of drug interactions with solvents and biomolecules, applications of traditional drug design methods, and related evolutionary algorithms. The volume concludes with a survey of recent successes and failures and describes outlooks for the future.

Table of Contents

Preface xi
Overview of Rational Drug Design
1(11)
M. Rami Reddy
Abby L. Parrill
Conformational and Energetic Aspects of Receptor--Ligand Recognition
12(25)
J. D. Hirst
B. Dominy
Z. Guo
M. Vieth
C. L. Brooks III
New Free Energy Calculation Methods for Structure-Based Drug Design and Prediction of Protein Stability
37(16)
Lu Wang
Mats A. L. Eriksson
Jed Pitera
Peter A. Kollman
Binding Evaluation using the Finite Difference Solution to the Linearized Poisson--Boltzmann Equation and Solvation Entropy Correction
53(17)
Jian Shen
SmoG: A Ligand Design Method Based on Knowledge-Based Parametrization of a Solvent Reorganization Model
70(17)
Robert S. DeWitte
Eugene I. Shakhnovich
The Evaluation of Multi-Body Dynamics for Studying Ligand--Protein Interactions: Using MBO(N)D to Probe the unbinding Pathways of Cbz-Val-Phe-Phe-Val-Cbz from the Active Site of HIV-1 Protease
87(20)
Donovan N. Chin
David N. Haney
Katya Delak
Hon M. Chun
Carlos E. Padilla
Calculation of Relative Hydration Free Energy Differences for Heteroaromatic Compounds: Use in the Design of AMP Deaminase Inhibitors
107(14)
Mark D. Erion
M. Rami Reddy
New Tools for Rational Drug Design
121(20)
Gregory D. Hawkins
Jiabo Li
Tianhai (Tony) Zhu
Candee C. Chambers
David J. Giesen
Daniel A. Liotard
Christopher J. Cramer
Donald G. Truhlar
Rational Approaches to Inhibition of Human Osteoclast Cathepsin K and Treatment of Osteoporosis
141(12)
Sherin S. Abdel-Meguid
Baoguang Zhao
Ward W. Smith
Cheryl A. Hanson
Judith LaLonde
Thomas Carr
Karla D'Alessio
Michael S. McQueney
H.-J. Oh
Scott K. Thompson
Daniel F. Veber
Dennis S. Yamashita
Building a Hypothesis for Nucleotide Transport Inhibitors
153(12)
K. Raghavan
Scott D. Kahn
John K. Buolamwini
Unified Pharmacophoric Model for Cannabinoids and Aminoalkylindoles Derived from Molecular Superimposition of CB1 Cannabinoid Receptor Agonists CP55244 and WIN55212-2
165(20)
Joong-Youn Shim
Elizabeth R. Collantes
William J. Welsh
Allyn C. Howlett
Structure-Based Design of Novel Conformationally Restricted HIV Protease Inhibitors
185(13)
B. G. Rao
C. T. Baker
J. T. Court
D. D. Deininger
J. P. Griffith
E. E. Kim
J. L. Kim
B. Li
S. Pazhanisamy
F. G. Salituro
W. C. Schairer
R. D. Tung
``New Tricks for an Old Dog'': Development and Application of Novel QSAR Methods for Rational Design of Combinatorial Chemical Libraries and Database Mining
198(14)
A. Tropsha
S. J. Cho
W. Zheng
Molecular Hologram QSAR
212(14)
Trevor W. Heritage
David R. Lowis
Adapting Structure-Based Drug Design in the paradigm of Combinatorial Chemistry and High-Throughput Screening: An Overview and New Examples with Important Caveats for Newcomers to Combinatorial Library Design Using pharmacophore Models or Multiple Copy Simultaneous Search Fragments
226(13)
Arup K. Ghose
Vellarkad N. Viswanadhan
John J. Wendoloski
The Basic Shape Topology of Protein Interfaces
239(16)
John Lawton
Melanie Tudor
W. Todd Wipke
Evolutionary Algorithms in Computer-Aided Molecular Design: A Review of Current Applications and a Look to the Future
255(16)
David E. Clark
Further Development of a Genetic Algorithm for Ligand Docking and Its Application to Screening Combinatorial Libraries
271(21)
Gareth Jones
Peter Willett
Robert C. Glen
Andrew R. Leach
Robin Taylor
Reduced Dimensionality in Ligand--Protein Structure Prediction: Covalent Inhibitors of Serine Proteases and Design of Site-Directed Combinatorial Libraries
292(20)
Daniel K. Gehlhaar
Djamal Bouzida
Paul A. Rejto
Development and Validation of the EVA Descriptor for QSAR Studies
312(18)
David B. Turner
Peter Willett
Allan M. Ferguson
Trevor W. Heritage
PRO_ANALOG: Automated Analog Building According to Principles of Medicinal Chemistry
330(16)
Richard G. A. Bone
Michael A. Firth
Richard A. Sykes
Christopher W. Murray
Jin Li
Is Rational Design Good for Anything?
346(11)
Donald B. Boyd
Author Index 357(1)
Subject Index 358

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