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Structure-based modeling and target-selectivity prediction
Sapienza University of Rome.
Washington University School of Medicine in St. Louis.
Washington University School of Medicine in St. Louis .ORCID iD: 0000-0002-4831-3423
2014 (English)Patent (Other (popular science, discussion, etc.))
Abstract [en]

The present invention provides, inter alia, methods, models, and systems for selecting an effector having specificity for a target molecule. The methods and systems of the present invention involve several steps, including compiling a database containing structural data for a library of molecules and a population of ligands and activity data, establishing structure-based equivalence of sequence elements in the library of molecules, determining likely spatial orientations of population ligands in library molecules, calculating interaction energies for each ligand-molecule pair, generating statistical models that are predictive of sequence elements likely to contribute to a differential effect of ligands on molecules, selecting an effector that is likely to have a desired specificity for the target molecule, experimentally determining activity data for effector-library molecule pairs, and at least once repeating the steps listed above wherein the effector is a member of the population of ligands.

Place, publisher, year, edition, pages
2014.
Keyword [en]
structure-based drug design, 3D QSAR, PLS, computational chemistry, chemoinformatics, structure-activity relationships, drug design, drug discovery, molecular modeling, multivariate analysis
National Category
Pharmaceutical Chemistry Theoretical Chemistry Bioinformatics (Computational Biology) Computer Sciences Medicinal Chemistry Pharmaceutical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-335931OAI: oai:DiVA.org:uu-335931DiVA: diva2:1164369
Patent
WO2015002860 A1
Available from: 2017-12-11 Created: 2017-12-11 Last updated: 2018-01-13

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