Posters

This study aimed to identify and characterize strain specific essential protein targets, which will eventually help in the identification of druggable proteins in two strains of MRSA by using different Bioinformatic tools and databases. We adopting a subtractive genome approach within the domain of Computational Biology.

Reaxys Xcelerate is a new premium version of Reaxys. Reaxys is a web based workflow tool for synthetic chemists. It is designed to support the optimization of synthetic processes and offers a valuable resource for accurate & validated experimental reaction & substance data.

This paper discusses the ACD/Spectrus Processor, the new all-in-one analytical data processing and chemical characterization software.

Analytical identification of metabolites for a drug candidate is usually a time consuming and low-throughput task and is performed only at the later phases of drug development. Therefore the possibility to predict possible sites of human liver microsomal (HLM) metabolism using in silico techniques would be a very attractive feature for any medicinal chemist.

Of all the challenges facing medicinal chemists in general, one of the most significant must be transforming an active molecule into a viable drug. Lead optimization efforts are guided by a combination of factors, such as potency, ease of synthesis, patentability concerns, specific synthetic constrains of the interaction with the target, as well as the lead’s toxicity and ADME properties.

This study presents a novel approach to aid this assessment based on probabilistic predictors of mutagenicity in Ames test and binding to Estrogen Receptor, supplemented by a knowledge-based system of structural alerts.

Analytical identification of metabolites for a drug candidate is usually a time consuming and low-throughput task which is performed only in late drug development phases. Therefore the ability to predict possible sites of human liver microsomal metabolism using in silico techniques would be highly beneficial for any medicinal chemist.

Metabolic stability, determined in liver microsomes, is one of the primary assays used in early drug discovery. A key factor limiting compound half-life is the cytochrome P450 mediated metabolism. High clearance by these enzymes implies a higher and more frequent dosing as well as poses a risk for individual variations in exposure.

Characterizing metabolite structures and metabolic pathways is essential to understanding the potential biological implications of compounds in drug discovery.

Characterizing metabolite structures and metabolic pathways is essential to understanding the potential biological implications of compounds in drug discovery.