Exploring synthetically accessible alternatives to P2Y12 antagonists using shape and electrostatics

Poster presented at the 5th RSC / SCI Symposium on GPCRs in Medicinal Chemistry. Abstract Clopidogrel is a member of the thienopyridine class of ADP-induced platelet aggregation inhibitors. The mechanism of action requires oxidative activation, resulting in opening of the thiophene ring to generate the active antithrombotic agent which is an irreversible antagonist of the…

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Poster presentation at EFMC-ISMC: Can you keep all the SAR in your head? Using biological contexts to find the critical SAR regions

Abstract During the course of a lead optimization program hundreds or even thousands of compounds may be synthesized. These compounds hold a wealth of information on potency, selectivity and ADMET properties, but keeping all of this in mind, understanding it and using it to determine the optimal compound to make next is a challenging task….

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Rise of the machines

Rob Scoffin has written on computer-aided drug design in the September 2014 issue of Innovations in Pharmaceutical Technology. “As computer power continues to advance, it is becoming possible to process increasingly larger amounts of data. This has many benefits, including improving force fields, merging quantum and molecular mechanics and assisting computer-aided drug design as a…

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Oral presentation at EuroQSAR: Semi-quantitative SAR using Bayesian modeling on activity cliffs

Abstract 3D-QSAR based on molecular interaction potentials can provide a wealth of information about the exact molecular characteristics required for activity. However, current techniques have a number of issues such as alignment noise, sampling errors and descriptor choice which can make it difficult to reliably produce effective models. We have presented in the past techniques…

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Selvita licenses Cresset’s computational tools for SAR analysis and ligand-based design

Cambridge, UK – 2nd September 2014 – Cresset, innovative provider of computational chemistry software and services, is pleased to announce that Selvita S.A., a drug discovery company located in Krakow, Poland, has licensed Cresset’s Forge and Spark. These applications provide extensive capabilities in SAR analysis, ligand-based molecular design and bioisosteric replacement. Dr. Mariusz Milik, Head…

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