Synthetic Chemistry + CADD = Muse Invent

Welcome! We’re excited to launch Certara’s blog. This gives us a chance to comment on important news and topics in the rapidly changing world of drug development. Our blog will offer more than one contributor to ensure you get multiple perspectives on the issues impacting us all. We hope that you’ll share your comments about our solutions … Continued

A Systematic Quantitative Approach to Rational Drug Design and Discovery of Novel Human Carbonic Anhydrase IX Inhibitors

Drug design involves the design of small molecules that are complementary in shape and charge to the biomolecular target with which they interact and therefore will bind to it. Three-dimensional quantitative structure-activity relationship (3D-QSAR) studies were performed for a series of carbonic anhydrase IX inhibitors using comparative molecular field analysis (CoMFA) and comparative molecular similarity … Continued

Template CoMFA: The 3D-QSAR Grail?

Template CoMFA, a novel alignment methodology for training or test set structures in 3D-QSAR, is introduced. Its two most significant advantages are its complete automation and its ability to derive a single combined model from multiple structural series affecting a biological target. Its only two inputs are one or more “template” structures having 3D coordinates … Continued

A Structure-guided Approach for Protein Pocket Modeling and Affinity Prediction

Binding affinity prediction is frequently addressed using computational models constructed solely with molecular structure and activity data. We present a hybrid structure-guided strategy that combines molecular similarity, docking, and multiple-instance learning such that information from protein structures can be used to inform models of structure–activity relationships. The Surflex-QMOD approach has been shown to produce accurate … Continued

3D-QSAR Studies on Substituted Benzimidazole Derivatives as Angiotensin II-AT1 Receptor Antagonist

This study investigated 3D quantitative structure-activity relationships (QSAR) for a range of substituted benzimidazole derivatives as AngII-AT1 receptor antagonists by comparative molecular field analysis (CoMFA) and comparative molecular similarity indices (CoMSIA). The alignment strategy was used for these compounds by means of Distill function defined in SYBYL X 1.2. The best CoMFA and CoMSIA models … Continued

Acute Toxicity and n-octanol/Water Partition Coefficients of Substituted Thiophenols: Determination and QSAR Analysis

The acute toxicity (-log EC50) to Photobacterium phosphoreum and the n-octanol/water partition coefficient (log Kow) of 31 kinds of substituted thiophenols were determined at 298.15K. The -log EC50 values of studied chemicals are between 4.26 and 5.89. Their log Kow values are between 1.34 and 4.02. Comparative molecular field (CoMFA) and comparative molecular similarity index … Continued

3D-QSAR and Molecular Docking Studies on 3-anilino-4-arylmaleimide Derivatives as Glycogen Synthase Kinase-3β Inhibitors

Glycogen synthase kinase-3 (GSK-3), a serine/threonine kinase, is a fascinating enzyme with diverse biological actions in intracellular signaling systems, making it an emerging target for diseases such as diabetes mellitus, cancer, chronic inflammation, bipolar disorders and Alzheimer’s disease. It is important to inhibit GSK-3 selectively and the net effect of the GSK-3 inhibitors thus should … Continued

Binding Conformation of 2-oxoamide Inhibitors to Group IVA Cytosolic Phospholipase A2 Determined by Molecular Docking Combined with Molecular Dynamics

The Group IVA cytosolic phospholipase A2 (GIVA cPLA2) plays a central role in inflammation. Long chain 2-oxoamides constitute a class of potent GIVA cPLA2 inhibitors that exhibit potent in vivo anti-inflammatory and analgesic activity. We have now gained insight into the binding of 2-oxoamide inhibitors in the GIVA cPLA2 active site through a combination of … Continued

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