Results 151 to 160 of about 4,923 (198)

Identification of Inhibitors with Potential Anti-Prostate Cancer Activity: A Chemoinformatics Approach. [PDF]

Pharmaceuticals (Basel)
Costa NS, Lima LR, Cruz JN, Santos IVF, Silva RC, Maciel AA, Barros ES, Andrade MLDS, Ramos RS, Kimani NM, Aragón-Muriel A, Álvarez-Caballero JM, Campos JM, Santos CBR.   +13 more
europepmc   +1 more source

Bridging worlds: connecting glycan representations with glycoinformatics via Universal Input and a canonicalized nomenclature. [PDF]

Bioinform Adv
Urban J, Joeres R, Bojar D.
europepmc   +1 more source

Exploring the Molecular Space of Bitter Peptides via Sensory, Receptor, and Sequence Data. [PDF]

J Agric Food Chem
Steuer A, Eckrich LS, Schaefer S, Mittermeier-Kleßinger VK, Otterbach A, Behrens M, Dawid C, Di Pizio A.   +7 more
europepmc   +1 more source

Machine Learning-Driven QSRR Modeling of Albumin Binding in Fluoroquinolones: An SVR Approach Supported by HSA Chromatography. [PDF]

Int J Mol Sci
Singh YR, Nisterenko W, Fedorowicz J, Sączewski J, Szulczyk D, Greber KE, Sawicki W, Ciura K.   +7 more
europepmc   +1 more source

Spherical GTM: A New Proposition for Visualization of Chemical Data. [PDF]

Mol Inform
Asgarkhanova F, Gilles M, Volkov M, Muzard M, Plantier-Royon R, Rémond C, Horvath D, Varnek A.   +7 more
europepmc   +1 more source

Structure-Property Associations: Breaking Paradigms for Linking Chemical Structures and Biological Properties in Drug Discovery. [PDF]

ChemMedChem
López-López E, Espinoza-Castañeda JI, Martinez-Mayorga K, Medina-Franco JL.   +3 more
europepmc   +1 more source

Web Service Infrastructure for Chemoinformatics [PDF]

Journal of Chemical Information and Modeling, 2007
The vast increase of pertinent information available to drug discovery scientists means that there is a strong demand for tools and techniques for organizing and intelligently mining this information for manageable human consumption. At Indiana University, we have developed an infrastructure of chemoinformatics Web services that simplifies the access ...
Rajarshi Guha, Randy Heiland, Marlon Pierce   +2 more
exaly   +4 more sources

Chemoinformatics [PDF]

Technometrics, 2004
Chemoinformatics is the generic name for the techniques used to represent, store and process information about the two-dimensional (2D) and three-dimensional (3D) structures of chemical molecules [1, 2]. Chemoinformatics has attracted much recent prominence as a result of developments in the methods that are used to synthesize new molecules and then to
Willett, P., Peter Willett
core   +5 more sources

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Chemoinformatics—an introduction for computer scientists

ACM Computing Surveys, 2009
Chemoinformatics is an interface science aimed primarily at discovering novel chemical entities that will ultimately result in the development of novel treatments for unmet medical needs, although these same methods are also applied in other fields that ultimately design new molecules. The field combines expertise from, among others, chemistry, biology,
Nathan Brown
exaly   +2 more sources

Chemoinformatics: a history [PDF]

WIREs Computational Molecular Science, 2011
AbstractThis paper gives a brief history of the development of chemoinformatics since the first studies in the late 1950s and early 1960s of methods for searching databases of chemical molecules and for predicting their biological and chemical properties.
Willett, P., Peter Willett
openaire   +3 more sources