Good course about drug development and protein-protein interactions

Good course about drug development and protein-protein interactions
Chemical Computing Group (CCG) would like to invite you to a hands-on computer-aided drug design workshop hosted in conjunction with The Office of Research Computing at Albert Einstein College of Medicine. This workshop is scheduled to take place at the Albert Einstein College of Medicine located at 1301 Morris Park Avenue, Bronx, New York on Wednesday May 07th. A detailed agenda can be found below.

There is no cost to attend this workshop but pre-registration is required as seats are limited. Our workshops are open to the public, so please do not hesitate to forward this email to colleagues who might be interested in the subjects presented - no previous MOE software experience is required to attend.

Best regards,

Petrina



CCG Workshop at Albert Einstein College of Medicine

Date: Wednesday 07th May, 2014

Location:1301 Morris Park Avenue, Bronx, New York,

Room 551, Price Venter/Block Pavillion
Map: http://goo.gl/T2P8Su

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8:30-9:00 Morning Coffee and Continental Breakfast

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9:00-12:00 Designing Inhibitors with MOE Structure-Based Drug Design Tools
Visualization / Pharmacophores / Docking / Combinatorial synthesis

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This hands-on course covers the application of in silico structure based drug design (SBDD) tools for the rational design of Tarceva-based EGFR kinase inhibitors. Starting with raw PDB protein-ligand 3D structures, all the steps required to initiate and advance an SBDD study are covered: preparing PDB structures for modelling, binding pocket visualization, protein-ligand contact analysis and the use of SAR for in situ modelling (modifying and optimizing ligands in the binding pocket) to design new compounds. Advanced topics such as pharmacophore query generation, protein-ligand docking, protein alignments for binding site comparison and in situ combinatorial synthesis will also be covered.

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12:00-13:00 Lunch*

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13:00-17:00 Analyzing and Rationalizing Protein-Protein Interactions
Interface visualization/ Surface property mapping/Interactive mutagenesis/Hot-spot detection

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This course covers tools in MOE for analysing protein-protein interactions, such as molecular surfaces and non-bonded contact visualisation in 3D and using 2D interaction diagrams. Examples include calculating surface properties such as electrostatic hot-spots or patches, as well as physicochemical properties such as the isoelectric focusing point and zeta potential. The effect of mutations such as residue scanning on protein-protein interactions is explored.

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REGISTER @ http://www.chemcomp.com/Workshops-North_America.htm

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*Lunch and refreshments will be provided