catalysttm software version 4.7 (Molecular Simulations Inc)
90
Structured Review
Molecular Simulations Inc
catalysttm software version 4.7
Catalysttm Software Version 4.7, supplied by Molecular Simulations Inc, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/simulation+software/catalyst+version+2+0+software/us08871784-27-7-11
Average 90 stars, based on 1 article reviews
Catalysttm Software Version 4.7, supplied by Molecular Simulations Inc, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/simulation+software/catalyst+version+2+0+software/us08871784-27-7-11
Average 90 stars, based on 1 article reviews
catalysttm software version 4.7 - by Bioz Stars,
2026-11
90/100 stars
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other:Article Title: Antimalarial activity: a QSAR modeling using CODESSA PRO software. Article Snippet: A quantitative structure–activity relationship (QSAR) modeling of the antimalarial activity of two diverse sets of compounds for each of two strains D6 and NF54 of Plasmodium falciparum is presented.. The molecular structural features of compounds are presented by molecular descriptors (geometrical, topological, quantum mechanical, and electronic) calculated using the CODESSA PRO software.. Satisfactory multilinear regression models were obtained for data sets of the D6 and NF54 strains, with R = 0.84 and 0.89, respectively. Article Title: Identification of nonpeptidic urotensin II receptor antagonists by virtual screening based on a pharmacophore model derived from structure-activity relationships and nuclear magnetic resonance studies on urotensin II. Article Snippet: The vasoactive cyclic 11-amino acid peptide urotensin II (U-II) has recently been discovered as the endogenous ligand of the orphan G-protein-coupled receptor GPR14.. As U-II might be involved in the regulation of cardiovascular homeostasis and pathology, a nonpeptidic GPR14/ U-II antagonist is of considerable basic and therapeutic interest.. We have performed structureactivity relationship studies on U-II by investigating 25 peptide analogues to mobilize intracellular calcium in GPR14-transfected CHO cells, demonstrating that only the side chains of the residues Trp-7, Lys-8, and Tyr-9 are required for receptor recognition and activation. Article Title: Total Synthesis of Himachalene Sesquiterpenes ofAphthonaandPhyllotretaFlea Beetles Article Snippet: Synthesis 2003, No. 1, 30 12 2002.. Article Identifier: 1437-210X,E;2003,0,01,0117,0123,ftx,en;M03802SS.pdf.. © Georg Thieme Verlag Stuttgart · New York ISSN 0039-7881 Abstract: A total synthesis is presented for himachalene-related norsesquiterpene ketone 1 (racemic), based on the Robinson annulation and other standard reactions. Article Title: 2-aryl-acetic acids, their derivatives and pharmaceutical compositions containing them Article Snippet: Pharmacophore generation has been performed using the Article Title: A physicogenetic method to assign ligand-binding relationships between 7TM receptors. Article Snippet: A computational protocol has been devised to relate 7TM receptor proteins (GPCRs) with respect to physicochemical features of the core ligand-binding site as defined from the crystal structure of bovine rhodopsin.. The identification of such receptors that already are associated with ligand information (e.g., small molecule ligands with mutagenesis or SAR data) is used to support structure-guided drug design of novel ligands.. A case targeting the newly identified prostaglandin D2 receptor CRTH2 serves as a primary example to illustrate the procedure. Article Title: PRO_SELECT: combining structure-based drug design and array-based chemistry for rapid lead discovery. 2. The development of a series of highly potent and selective factor Xa inhibitors. Article Snippet: In silico screening of combinatorial libraries prior to synthesis promises to be a valuable aid to lead discovery.. PRO_SELECT, a tool for the virtual screening of libraries for fit to a protein active site, has been used to find novel leads against the serine protease factor Xa.. A small seed template was built upon using three iterations of library design, virtual screening, synthesis, and biological testing. Software:Article Title: Some case studies on application of "r(m)2" metrics for judging quality of quantitative structure-activity relationship predictions: emphasis on scaling of response data. Article Snippet: Quantitative structure–activity relationship (QSAR) techniques have found wide application in the fields of drug design, property modeling, and toxicity prediction of untested chemicals.. A rigorous validation of the developed models plays the key role for their successful application in prediction for new compounds.. The rm 2 metrics introduced by Roy et al. have been extensively used by different research groups for validation of regression-based QSAR models. Article Title: 2-arylpropionic acid derivatives and pharmaceutical compositions containing them Article Snippet: .. Pharmacophore Generation Pharmacophore generation has been performed using the |