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| Structural Biology |
eCheminfo InterAction Meeting Session, Bryn Mawr, Philadelphia, USA,
16 October 2007
chaired by Max Cummings (Tibotec Pharmaceuticals) Bio.... | |
Structural biology efforts bring the 3D structures of proteins to light, and thereby greatly enable many drug discovery efforts. In the affinity optimization phase of a medicinal chemistry effort the timely determination of the 3D structure of a relevant protein-ligand complex can have a huge positive impact. At the same time it’s important to note that a wide range of structural information can be useful in guiding drug design efforts - from a single lowly 2D ligand structure to a set of high resolution 3D structures of protein-ligand complexes.
Talks in this session cover different topics in the areas of structural biology and/or structure-based drug design. Ligand structures and their known activities can help to predict side effects, as well as possible new uses for known drugs. How reliable is a given 3D protein structure, and how can users evaluate this for themselves? Positioning of hydrogen atoms for biomolecular calculations is a longstanding issue, and a new approach to solving this problem is presented. Aspects of the recently popular concept of druggability are explored by two of the speakers. Protein flexibility is discussed in the context of protein-ligand structures related to the regulation of drug metabolism. Attendees will be exposed to various ways in which structural information is used in drug design, and should gain an appreciation for a few currently emerging challenges in the fields of structural biology and structure-based drug design.
Presenters & Discussions Leaders
Charles Lesburg (Schering-Plough), A small change with large consequences: a tale of two conformations Abstract & Bio....
Heather Carlson (University of Michigan), Fundamental differences between high- and low-affinity complexes of enzymes and non-enzymes Abstract & Bio....
Gerard Kleywegt (University of Uppsala), Protein crystallography: not as simple as ABC then? Abstract & Bio....
Paul Labute (CCG), Assignment of Protonation States and Geometries to Macromolecular Structures using Unary Quadratic Optimization Abstract & Bio....
Alan Cheng (Amgen), Structure-based prediction of small-molecule druggability Abstract & Bio....
Ajay Jain (UCSF), Drug Target Modeling: Ligands Tell Us More Than We Think Abstract & Bio....
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