From owner-chemistry@ccl.net Wed Dec 10 10:15:01 2014 From: "Raul Alvarez ralvarez~~chemcomp.com" To: CCL Subject: CCL:G: CCG releases MOE 2014.09 with MOE Project for Organizing SBDD Data Message-Id: <-50813-141210101022-2295-fyMT4w71U7xq7a1V+GVFbA _ server.ccl.net> X-Original-From: "Raul Alvarez" Date: Wed, 10 Dec 2014 10:10:21 -0500 Sent to CCL by: "Raul Alvarez" [ralvarez!=!chemcomp.com] We are pleased to announce the 2014 release of the Molecular Operating Environment (MOE). MOE version 2014.09 introduces automated protocols for organizing SBDD project data in the form of MOE Project, template-based docking and QM refinement of conformations and energy minimize. Select Computer-Aided Biologics Design (CABD) applications include, focused virtual protein and antibody library generation, non-natural amino acid sampling for synthetic proteins and peptides as well as a set of specialized Protein Family Databases and a dedicated Protein Family Search application for streamlined structure-based design. To request a free trial of MOE 2014.09 or for additional information, please contact: Raul Alvarez, Sr. Marketing Manager, ralvarez -.- chemcomp.com ======================================================== NEW & ENHANCED FEATURES IN MOE 2014.09 ======================================================== * MOE Project for Organizing SBDD Data - Create SBDD project databases with automated protocols - Align and prepare protein structural databases containing surfaces, maps & descriptors - Enrich homology modeling and loop searching with specialized protein family databases * Focused Protein and Antibody Libraries - Virtual Phage Display - Calculate frequency and probability of amino acids at residue mutation sites - Reduce the mutation space with mutation probability scoring - Enrich the number of actives through stability and affinity scoring * Quantum Mechanical Refinement of Conformations and Energy Minimization - Rapidly generate MM conformations and refine with QM - Apply a new robust multi-stage automatic QM refinement protocol for Gaussian - Calculate accurate geometries and energetics through MOE/web SOAP functions for QM * Template Forced Docking and Molecular Superposition - Select a ligand substructure for template-based docking - Dock using similarity for maximum substructure matching - Align and superpose a database of molecules for ligand based drug design projects * Non-natural Amino Acid Support for Protein and Peptide Design - Use the integrated protein builder to model natural and synthetic protein hybrids - Build non-natural amino acid (NNAA) sequences in real-time and explore conformations - Model and virtually optimize NNAA linkers for antibody-drug conjugates (ADC) * Specialized Protein Family Databases and Search Interface - Augment specialized protein family databases (GPCR, Kinase, etc.) with in-house data - Query protein family databases by structure, sequence and ligand similarity - Analyze protein-ligand interaction fingerprints on large sets of protein complexes ======================================================== Key application areas in MOE: http://www.chemcomp.com/MOE.htm Structure-Based Design - Fragment-Based Design - Pharmacophore Discovery - Medicinal Chemistry Applications - Biologics Applications - Protein and Antibody Modeling - Molecular Modeling and Simulations - Cheminformatics & QSAR ======================================================== Read/download the official MOE 2014.09 press release at http://www.chemcomp.com/press_releases/2014-12-08-MOE2014.09.pdf Raul Alvarez Senior Marketing Manager Chemical Computing Group T. + 1 (514) 393-1055 | F. +1 (514) 874-9538 ralvarez -.- chemcomp.com | www.chemcomp.com