|Molecular Dynamics Simulation Study of Pulmonary Surfactant Interacting With Nanoparticles|
MD simulation studies using NAMD of lipid bilayers supported on alpha-quartz (nanoparticles) and kaolinite with explicit water molecules will be presented to understand the physiochemical effects of nanoparticles on pulmonary surfactant.
|Identification and Characterization of Strain Specific Drug Target by Subtractive Genome Analysis of Methicillin Resistance Staphylococcus aureus|
Kiran Saeed and Reaz Uddin
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 – Less Searching. More Discovery|
Keshav Dutt Sharma
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.
|Processing and Managing Analytical Data to Extract and Share Knowledge – How Far We’ve Come and Why It’s So Hard?|
Michael Boruta and Sanjivanjit K. Bhal, Advanced Chemistry Development, Inc.
This paper discusses the ACD/Spectrus Processor, the new all-in-one analytical data processing and chemical characterization software.
|GALAS Modeling Methodology Applications In The Prediction Of Drug Metabolism Related Properties|
Remigijus Didziapetris, Justas Dapkunas, Andrius Sazonovas and Pranas Japertas
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.
|Effective Use of In-Silico Tools in Lead Optimization|
Pranas Japertas, Andrius Sazonovas and Kiril Lanevskij
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.
|New Approach for In Silico Genotoxicity Testing of Impurities and Degradants|
Kiril Lanevskij, Liutauras Juska, Remigijus Didziapetris and Pranas Japertas
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.
|QSAR Model of Regioselectivity of Metabolism in Human Liver Microsomes: Development, Validation, Comparison and Adaptation to Novel Compounds|
Justas Dapkunas, Andrius Sazonovas and Pranas Japertas
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.
|In silico Identification of Metabolic Soft Spots: Case Study Using ACD/ADME Suite Software|
Justas Dapkunas, Andrius Sazonovas, Remigijus Didziapetris and Pranas Japertas
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.
|Analytical and Chemical Knowledge Management Software for Drug Metabolism Science|
Graham A. McGibbon, Karim Kassam, and Susan Ling
Characterizing metabolite structures and metabolic pathways is essential to understanding the potential biological implications of compounds in drug discovery.
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