Diseases, from bacterial and viral infections to cancer to chronic maladies, are still among the greatest problems for mankind, in spite of tremendous progress in genetics, biology, and chemistry. Â Approaches to developing new treatments have changed over time, and so have the methodologies used, in order to solve the varied, new, challenging problems that may happen on the path to drug discovery. Â Together with ever-evolving experimental techniques, a variety of computational approaches have been applied at the various stages of the drug design process, and in the past two decades structure-based drug design has become one of the mainstream approaches. Â This method can be used to target protein-ligand and protein-protein interactions and nowadays is applicable to all aspects of drug discovery, including lead identification, lead optimization, ADMET prediction, and drug repurposing.Â

The purpose of the course is dual:
1) It will provide a review of the fundamentals and the application of crystallography to drug design, and an evaluation of the technology at the present state.
2) It will review the progress in this field and summarize the application and results to current fields of interest. Â
In addition to lectures, there will be hands-on workshops providing training in using modern computer programs.
The topics that will be covered are:
- Targeting Resistance in Design of Anti AIDS Drugs - Molecular Modeling and Drug Design - Targeting Protein-Protein Interactions - Drug Design Targeting Bromodomains - Targeting GPCRs for Drug Design - Targeting Influenza Virus Polymerase - The Small Molecule Universe - Molecular Obesity and Other Addictions in Drug Discovery - Energetics of Protein-Ligand Interactions - Docking Experiences and Expectations - Structure of Human G-Protein Coupled Receptor - Using ARP/WARP for Structure-Based Drug Design - Antibody Technologies to Stabilize Targets for NCE Screening - Drug Design Tales from AstraZeneca - High Resolution Protein-Ligand Interactions by X-rays and Neutrons - Virus Structure and Antiviral Drug Design - Structure-Based Design of Drugs Against Diabetes - Membrane Protein Structure - Structural Bioinformatics - Protein Aggregation and Drug Design - Turning on Enzymes with Small Molecules

ICM Workshop: Protein Structure and Drug Design

Conducted By

• Ruben Abagyan Ph.D. (Professor UCSD and MolSoft Founder)
• Maxim Totrov Ph.D. (Principal Scientist, MolSoft LLC)
• Andrew Orry Ph.D. (Senior Scientist, MolSoft LLC)

Workshop Content Summary

The workshop is suitable for chemists and biologists who would like to learn more about computational drug discovery, molecular modeling, and bioinformatics. No prior knowledge in this field is required to participate in this workshop. The workshop will consist of lectures, demonstrations, and "hands-on" experiments covering the following topics:

• Molecular Graphics and Displaying Interactive Molecules in PowerPoint and the Web using ActiveICM.
• Sequence and Protein Structure Analysis.
• Protein Modeling and Simulations.
• Structure Validation and Optimization.
• Ligand Binding Site Prediction.
• Protein-Protein Docking.
• Small Molecule Docking and Virtual Ligand Screening.
• ICM 3D Interactive Ligand Editor.
• Structure-based development of target-specific compound libraries.
• Cheminformatics: chemical clustering, searching, superposition etc...
• QSAR

A summit meeting on "Vistas in Structural Chemistry" is going to be held between 28th and 30th April, 2014 at the International Center for Chemical and Biological Sciences, University of Karachi, Karachi, Pakistan. This summit celebrates the International Year of Crystallography 2014 and is one of four that have been planned and envisaged for next year by the IUCr and UNESCO, the lead custodians for IYCr 2014. Prominent scientists and science policymakers from China, India and Pakistan (including representation from industry) will come together to provide a platform for a general discussion on the present status and future of scientific research, with particular emphasis on structural chemistry in South and East Asia.

Molecular & Ionic Clusters

Structure and Dynamics of Isolated Particles: From Small Clusters to Atmospheric Aerosols

April 27 - May 2, 2014

Renaissance Tuscany Il Ciocco Resort
Lucca (Barga), Italy

• Chairs: Andrey Vilesov and Anne Zehnacker-RentienÂ
• Vice Chairs: Mathias Weber and Otto Dopfer

Molecular & Ionic Clusters (GRS)

Gordon Research SeminarÂ

From Small Clusters to Atmospheric AerosolsÂ

April 26-27, 2014 Renaissance Tuscany Il Ciocco Resort
Lucca (Barga), Italy

• Chair: Paul L. RastonÂ
• Associate Chair: Christopher Leavitt

247th ACS National Meeting & ExpositionÂ

March 16-20, 2014 | Dallas, Texas

Chemistry & Materials for Energy