2024 Chem. inf. comput. sci

Chem. inf. comput. sci

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WebJul 23, 2024 · The generation of clusters organized as “series” in medicinal chemistry is an important asset of the scaffold-based techniques. A chemical scaffold, also referred to … WebChem. Inf. Comput. Sci. 40, 1245-1252 Article September 2000 F L Stahura Jeffrey Godden L Xue Jürgen Bajorath Molecular descriptors were identified by Shannon …

Journal of Chemical Information and Modeling

WebJ. Chem. Inf. Comput. Sci. An inorganic crystal structure data base is described which will, when completed in the next year, contain details of all the 23 OOO published structum of inorganic crystals. This pper describes the structure of the data base, the procedures used to check the data as they are entered, and the program used to access them. WebJ Chem Inf Comput Sci. 2003 Mar-Apr;43(2):391-405. doi: 10.1021/ci025569t. ... We attribute this superiority to the fact that the Similog keys provide a generalization of the chemical elements and that the keys are counted instead of merely noting their presence or absence in a binary form. The second most effective molecular representation are ... clocks tshirt

Online Library Miessler And Tarr Inorganic Chemistry …

WebJ Chem Inf Comput Sci. Nov-Dec 2001;41(6):1623-32. doi: 10.1021/ci010290i. Authors R Liu 1 , H Sun, S S So. Affiliation 1 Discovery Chemistry, Hoffmann-La Roche Inc., 340 Kingsland Street, Nutley, New Jersey 07110, USA. PMID: 11749589 DOI: 10.1021/ci010290i ... Computer Pharmacokinetics* ... WebJ Chem Inf Comput Sci. 2001 May-Jun;41(3):856-64.doi: 10.1021/ci000403i. Authors M M Hann 1 , A R Leach, G Harper Affiliation 1Computational Chemistry and Informatics Unit, GlaxoSmithKline Medicines Research Centre, Gunnels Wood Road, Stevenage, SG1 2NY, England. [email protected] PMID: 11410068 DOI: WebNov 1, 1994 · J. Chem. Inf. Comput. Sci. 1994 TLDR This paper reports the details of the directed tweak technique, which is the method of choice from among those investigated, in which the rotatable bonds of the structures are adjusted at search time to produce a conformation which matches the 3D query as closely as possible. 175 clock stt

Chemical Function Queries for 3D Database Search

Journal of Chemical Information and Modeling: List of issues

WebMay 23, 1996 · The topological index ε recently proposed by one of the authors [E. Estrada, J. Chem. Inf. Comput. Sci. 1995, 35, 31−33] is shown to be identical to the connectivity index of the line graph of the molecular graph. This observation makes it possible to conceive a whole class of novel, line-graph-based topological indices. WebJournal of Chemical Information and Computer Sciences 1993, 33, 2, 202-210 (Article) Publication Date (Print): March 1, 1993. First Page. PDF. List operations on chemical … clock struck midnightWebDec 17, 2010 · A molecular descriptor “is the final result of a logic and mathematical procedure which transforms chemical information encoded within a symbolic representation of a molecule into an useful number or … bocshoy

"WebThe differences between three different compound classes, natural products, molecules from combinatorial synthesis, and drug molecules, were investigated. The major … " - Chem. inf. comput. sci

Chem. inf. comput. sci

Estimation of synthetic accessibility score of drug-like molecules

WebApr 16, 2005 · Computer Science, Chemistry Journal of chemical information and modeling The Support Vector Machine (SVM) is an algorithm that derives a model used for the classification of data into two categories and which has good generalization properties. WebSep 1, 1995 · Model Tool to Describe Chemical Structures in XML Format Utilizing Structural Fragments and Chemical Ontology. Journal of Chemical Information and Modeling 2010 , 50 (5) , 755-770.

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Webwhich ranks it as about average compared to other places in kansas in fawn creek there are 3 comfortable months with high temperatures in the range of 70 85 the most ... WebJul 1, 1992 · J. Chem. Inf. Comput. Sci. 1996 TLDR A novel molecular topological index MTI (E) is proposed, based on edge-distances in molecular graphs, which has integer values and is easy to compute and is found to be well correlated with the heats of formation of alkanes. 15 Network analysis using a novel highly discriminating topological index

WebJournal of Chemical Information and Modeling has been certified as a transformative journal by cOAlition S, committing to a transition to 100% open access in the future. If … WebJ Chem Inf Comput Sci. 2004 Jan-Feb;44(1):1-12. doi: 10.1021/ci0342472. Author Douglas M Hawkins 1 Affiliation 1 School of Statistics, University of Minnesota, Minneapolis, Minnesota 55455, USA. [email protected]; PMID: 14741005 DOI: 10.1021/ci0342472 No abstract available ...

WebComputational chemistry software for undergraduate teaching and research. All without the hassle of compiling, installing, and maintaining software and hardware. Login or register … WebJ Chem Inf Comput Sci. 2004 May-Jun;44(3):1000-5. doi: 10.1021/ci034243x. Author John S Delaney 1 Affiliation 1 Syngenta, Jealott's Hill International Research Centre, Bracknell, Berkshire RG42 6EY, United Kingdom. [email protected]; PMID: 15154768 …

WebJournal of chemical information and computer sciences. Abbreviation: J. Chem. Inf. Comput. Sci. Published by: American Chemical Society . Publisher Location: …

WebOct 22, 1998 · Chemistry; J. Chem. Inf. Comput. Sci. A general QSPR model (R2 = 0.940, s = 0.018) was developed for the prediction of the refractive index for a diverse set of amorphous homopolymers with the CODESSA program. The five descriptors, involved in the model, are calculated from the structure of the repeating unit of the polymer. ... clock struck oneWebJ Chem Inf Comput Sci. 2002 Sep-Oct;42(5):1154-63. doi: 10.1021/ci025528x. Authors Ramón Bosque 1 , Joaquim Sales. Affiliation 1 ... of a large set of solvents containing 426 compounds with very different chemical characteristics, an additive model for the estimation of the polarizability is proposed. The derived average atomic polarizability ... boc shorehamWebNov 1, 1997 · J. Chem. Inf. Comput. Sci. Compound selection methods currently available to chemists are based on maximum or minimum dissimilarity selection or on hierarchical clustering. Optimizable K-Dissimilarity Selection (OptiSim) is a novel and efficient stochastic selection algorithm which includes maximum and minimum dissimilarity-based selection … boc shooting sharkWebJun 10, 2009 · J Chem Inf Comput Sci. 2003, 43: 374-380. Article CAS Google Scholar Lewell XQ, Judd DB, Watson SP, Hann MM: RECAP – Retrosynthetic Combinatorial … boc shropshireWebThe Sphere Exclusion algorithm is a well-known algorithm used to select diverse subsets from chemical-compound libraries or collections. It can be applied with any given distance measure between two structures. It is popular because of the intuitive geometrical interpretation of the method and its good performance on large data sets. This paper … clock struck meaningWebJ Chem Inf Comput Sci Title (s): Journal of chemical information and computer sciences. Other Title (s): J CHEM INF COMPUT SCI Continues: Journal of chemical … clocks tucson azWebJul 1, 1994 · J. Chem. Inf. Model. 2011 TLDR COSMOS is introduced, a novel data-driven prediction method that utilizes libraries of fragment and torsion angle parameters and represents a significant improvement when compared to state-of-the-art prediction methods, particularly in terms of coverage of complex molecular structures, including metal … clock study guide