Facing the Wall in Computationally Based Approaches to Drug Discovery
Application and Limitations of X-Ray Crystallographic Data in Structure-Guided Ligand and Drug Design
Dealing with Bound Waters in a Site: Do they Leave or Stay?
Knowledge-Based Methods in Structure-Based Design
Combating Drug Resistance – Identifying Resilient Molecular Targets and Robust Drugs
Docking Algorithms and Scoring Functions; State-of-the-Art and Current Limitations
Strength in Flexibility: Modeling Side-Chain Conformational Change in Docking and Screening
Computational Prediction of Aqueous Solubility, Oral Bioavailability, P450 Activity and hERG Channel Blockade
Iterative Docking Strategies for Virtual Ligand Screening
Challenges and Progresses in Calculations of Binding Free Energies – What Does it Take to Quantify Electrostatic Contributions to Protein–Ligand Interactions?
Discovery and Extrapolation of Fragment Structures towards Drug Design
About this book
Computational methods impact all aspects of modern drug discovery and most notably these methods move rapidly from academic exercises to becoming drugs in clinical trials... This insightful book represents the experience and understanding of the global experts in the field and spotlights both the structural and medicinal chemistry aspects of drug design. The need to 'encode' the factors that determine adsorption, distribution, metabolism, excretion and toxicology are explored, as they remain the critical issues in this area of research. This indispensable resource provides the reader with: * A rich understanding of modern approaches to docking * A comparison and critical evaluation of state-of-the-art methods * Details on harnessing computational methods for both analysis and prediction * An insight into prediction potencies and protocols for unbiased evaluations of docking and scoring algorithms * Critical reviews of current fragment based methods with perceptive applications to kinases Addressing a wide range of uses of protein structures for drug discovery the Editors have created and essential reference for professionals in the pharmaceutical industry and moreover an indispensable core text for all graduate level courses covering molecular interactions and drug discovery.
Robert M. Stroud is a professor at the University of California and has been a fellow of the Royal Society of Medicine (UK) since 1992 and a member of the National Academt of Sciences (US) since 2003. His prestigious career spans over 35 years and he is and has served on the scientific advisory boards of many companies and institutions including the National Cancer Institute, the Neutron Diffraction facility, Axys Pharmaceuticals, and Sunesis Phamraceuticals. Janet Finer-Moore is a Research Biologist at the University of California Her contribution to the detailed determination of the structural and chemical mechanism of a two substrate enzyme and detection of amphipathic helices in protein and gene sequences have perpetuated over 28 publications. She is a member of the AAAS, the ACA, the ACS and the Biophysical Society.