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Rational Drug Design : Novel Methodology and Practical Applications - Abby L. Parrill

Rational Drug Design

Novel Methodology and Practical Applications

By: Abby L. Parrill (Editor), M.Rami Reddy (Editor)

Hardcover Published: 5th August 1999
ISBN: 9780841236035
Number Of Pages: 368

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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.

"Papers from a September 1997 symposium reflect a broad spectrum of current topics in rational drug design. Contributors come from diverse work environments where research in rational drug design takes place, including the pharmaceutical industry, software development industry, and academia. Early chapters overview rational drug design and provide an explanation for many topics that occur in later chapters. Later chapters discuss more detailed aspects of energetics and solvation, describe applications of drug design methods, detail new methods for QSAR and combinatorial chemistry, and review evolutionary algorithms in drug design. For computational chemists and researchers in rational drug or materials design. The editors are associated with the University of Memphis and Metabasis Therapeutics, Inc."--SciTech Book News "Papers from a September 1997 symposium reflect a broad spectrum of current topics in rational drug design. Contributors come from diverse work environments where research in rational drug design takes place, including the pharmaceutical industry, software development industry, and academia. Early chapters overview rational drug design and provide an explanation for many topics that occur in later chapters. Later chapters discuss more detailed aspects of energetics and solvation, describe applications of drug design methods, detail new methods for QSAR and combinatorial chemistry, and review evolutionary algorithms in drug design. For computational chemists and researchers in rational drug or materials design. The editors are associated with the University of Memphis and Metabasis Therapeutics, Inc."--SciTech Book News "Papers from a September 1997 symposium reflect a broad spectrum of current topics in rational drug design. Contributors come from diverse work environments where research in rational drug design takes place, including the pharmaceutical industry, software development industry, and academia. Early chapters overview rational drug design and provide an explanation for many topics that occur in later chapters. Later chapters discuss more detailed aspects of energetics and solvation, describe applications of drug design methods, detail new methods for QSAR and combinatorial chemistry, and review evolutionary algorithms in drug design. For computational chemists and researchers in rational drug or materials design. The editors are associated with the University of Memphis and Metabasis Therapeutics, Inc."--SciTech Book News "Papers from a September 1997 symposium reflect a broad spectrum of current topics in rational drug design. Contributors come from diverse work environments where research in rational drug design takes place, including the pharmaceutical industry, software development industry, and academia. Early chapters overview rational drug design and provide an explanation for many topics that occur in later chapters. Later chapters discuss more detailed aspects of energetics and solvation, describe applications of drug design methods, detail new methods for QSAR and combinatorial chemistry, and review evolutionary algorithms in drug design. For computational chemists and researchers in rational drug or materials design. The editors are associated with the University of Memphis and Metabasis Therapeutics, Inc."--SciTech Book News "Papers from a September 1997 symposium reflect a broad spectrum of current topics in rational drug design. Contributors come from diverse work environments where research in rational drug design takes place, including the pharmaceutical industry, software development industry, and academia. Earlychapters overview rational drug design and provide an explanation for many topics that occur in later chapters. Later chapters discuss more detailed aspects of energetics and solvation, describe applications of drug design methods, detail new methods for QSAR and combinatorial chemistry, and reviewevolutionary algorithms in drug design. For computational chemists and researchers in rational drug or materials design. The editors are associated with the University of Memphis and Metabasis Therapeutics, Inc."--SciTech Book News

Preface
Overview of Rational Drug Design
Conformational and Energetic Aspects of Receptor-Ligand Recognition
New Free Energy Calculation Methods for Structure-Based Drug Design and Prediction of Protein Stability
Binding Evaluation Using the Finite Difference Solution to the Linearized Poisson-Boltzmann Equation and Solvation Entropy Correction
SmoG: A Ligand Design Method Based on Knowledge-Based Parametrization of a Solvent Reorganization Model
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
Calculation of Relative Hydration Free Energy Differences for Heteroaromatic Compounds: Use in the Design of AMP Deaminase Inhibitors
New Tools for Rational Drug Design
Rational Approaches to Inhibition of Human Osteoclast Cathepsin K and Treatment of Osteoporosis
Building a Hypothesis for Nucleotide Transport Inhibitors
Unified Pharmacophoric Model for Cannabinoids and Aminoalkylindoles Derived from Molecular Superimposition of CB1 Cannabinoid Receptor Agonists CP55244 and WIN55212-2
Structure-Based Design of Novel Conformationally Restricted HIV Protease Inhibitors
"New Tricks for an Old Dog": Development and Application of Novel QSAR Methods for Rational Design of Combinatorial Chemical Libraries and Database Mining
Molecular Hologram QSAR, Trevor
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
The Basic Shape Topology of Protein Interfaces
Evolutionary Algorithms in Computer-Aided Molecular Design: A Review of Current Applications and a Look to the Future
Further Development of a Genetic Algorithm for Ligand Docking and Its Application to Screening Combinatorial Libraries
Reduced Dimensionality in Ligand-Protein Structure Prediction: Covalent Inhibitors of Serine Proteases and Design of Site-Directed Combinatorial Libraries
Development and Validation of the EVA Descriptor for QSAR Studies
PRO_ANALOG: Automated Analog Building According to Principles of Medicinal Chemistry
Is Rational Design Good for Anything?
Author Index
Subject Index
Table of Contents provided by Publisher. All Rights Reserved.

ISBN: 9780841236035
ISBN-10: 0841236038
Series: ACS Symposium Series
Audience: Professional
Format: Hardcover
Language: English
Number Of Pages: 368
Published: 5th August 1999
Publisher: American Chemical Society
Country of Publication: US
Dimensions (cm): 23.6 x 16.0  x 2.3
Weight (kg): 0.66