Results 241 to 250 of about 24,906 (269)

Cheminformatics-based discovery of new organoselenium compounds with potential for the treatment of cutaneous and visceral leishmaniasis

Journal of Biomolecular Structure and Dynamics, 2023
Leishmaniasis affects more than 12 million humans globally and a further 1 billion people are at risk in leishmaniasis endemic areas. The lack of a vaccine for leishmaniasis coupled with the limitations of existing anti-leishmanial therapies prompted ...
F. A. Ugbe, Gideon Adamu Shallangwa, A. Uzairu, I. Abdulkadir, E. Edache, W. Al-Megrin, S. Al-Shouli, Ying Wang, Mohnad Abdalla   +8 more
semanticscholar   +1 more source

Nanopore Cheminformatics

DNA and Cell Biology, 2004
A cheminformatics method is described for classification, and biophysical examination, of individual molecules. A novel molecular detector is used--one based on current blockade measurements through a nanometer-scale ion channel (alpha-hemolysin). Classification results are described for blockades caused by DNA molecules in the alpha-hemolysin nanopore
Stephen, Winters-Hilt, Mark, Akeson
openaire   +2 more sources

Cheminformatics

Communications of the ACM, 2012
Open-source chemistry software and molecular databases broaden the research horizons of drug discovery.
Wegner, J. K., Sterling, A., Guha, R., Bender, A., Faulon, J. L., Hastings, J., O'Boyle, N., Overington, J., Van Vlijmen, H., Willighagen, E.   +9 more
openaire   +2 more sources

Introduction to Cheminformatics

Current Protocols in Bioinformatics, 2007
AbstractCheminformatics is a field of information technology that focuses on the collection, storage, analysis, and manipulation of chemical data. The chemical data of interest typically includes information on small molecule formulas, structures, properties, spectra, and activities (biological or industrial).
openaire   +5 more sources

Of possible cheminformatics futures

Journal of Computer-Aided Molecular Design, 2011
For over a decade, cheminformatics has contributed to a wide array of scientific tasks from analytical chemistry and biochemistry to pharmacology and drug discovery; and although its contributions to decision making are recognized, the challenge is how it would contribute to faster development of novel, better products.
Oprea, Tudor I.; Taboureau, Olivier; Bologa, Cristian G.   +3 more
openaire   +2 more sources

Cheminformatics and molecular modeling

Cheminformatics, 2004
AbstractChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.
Paul Verwer, Frank J. J. Leusen
openaire   +1 more source

Synergy between machine learning and natural products cheminformatics: Application to the lead discovery of anthraquinone derivatives

Chemical Biology and Drug Design, 2022
Cheminformatics utilizing machine learning (ML) techniques have opened up a new horizon in drug discovery. This is owing to vast chemical space expansion with rocketing numbers of expected hits and lead compounds that match druggable macromolecular ...
Said Moshawih, H. Goh, Nurolaini Kifli, A. C. Idris, Hayati Yassin, V. Kotra, K. Goh, K. Liew, L. Ming   +8 more
semanticscholar   +1 more source

Data-Driven Cheminformatics Models for Predicting Bioactivity of Natural Compounds in Oncology

International Journal of Scientific Research and Modern Technology, 2022
Advancements in data-driven cheminformatics have significantly transformed the early-stage discovery and optimization of oncology therapeutics derived from natural compounds.
Salvation Ifechukwude Atalor, Amina Catherine Peter-Anyebe   +1 more
semanticscholar   +1 more source

Cheminformatic Tools for Medicinal Chemists

Journal of Medicinal Chemistry, 2010
IntroductionCheminformatics can be broadly described as any attempttousechemicalinformationtoinfertherelationshipsbetweenor attributes of chemical structures. From a drug discoveryperspective, cheminformatic principles can be applied fromthe earliest stages of lead discovery (e.g., chemical similarityand library design) to lead optimization (e.g., QSAR
Steven W, Muchmore, Jeremy J, Edmunds, Kent D, Stewart, Philip J, Hajduk   +3 more
openaire   +2 more sources

Using Cheminformatics in Drug Discovery

2015
This chapter illustrates how cheminformatics can be applied to designing novel compounds that are active at the primary target and have good predicted ADMET properties. Examples of various cheminformatics techniques are illustrated in the process of designing inhibitors that inhibit both cyclooxygenase isoforms but are more potent toward COX-2.
Michael S, Lawless, Marvin, Waldman, Robert, Fraczkiewicz, Robert D, Clark   +3 more
openaire   +2 more sources