Výsledky vyhledávání - "Catherine Jeandenans"

Neighborhood Behavior of in Silico Structural Spaces with Respect to in Vitro Activity Spaces−A Novel Understanding of the Molecular Similarity Principle in the Context of Multiple Receptor Binding Profiles

Autor: Catherine Jeandenans, Dragos Horvath

Publikováno v: Journal of Chemical Information and Computer Sciences. 43:680-690

As a consequence of recent advances in the field of High Throughput Screening, the systematic testing ("in vitro profiling") of compounds against a panel of targets covering different therapeutic areas is nowadays used to generate relevant informatio

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7ddc706a8de447d32e8eb338421900f5
https://doi.org/10.1021/ci025634z

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Multiconformational investigations of polypeptidic structures, using clustering methods and principal components analysis

Autor: André Michel, Catherine Jeandenans

Publikováno v: Computers & Chemistry. 17:49-59

Recently, we have applied random-search and energy minimization procedures in the framework of molecular mechanics in order to investigate the structural properties of polypeptides. Consequently, populations of conformers were generated and analyzed.

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::a515ef3fb26d9adfb44ff08a00dba9a7
https://doi.org/10.1016/0097-8485(93)80028-c

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In vitro and in silico processes to identify differentially expressed proteins

Publikováno v: Proteomics. 4(8)

We present an integrated proteomics platform designed for performing differential analyses. Since reproducible results are essential for comparative studies, we explain how we improved reproducibility at every step of our laboratory processes, e.g. b

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6c6b365e8dd66277466aee1bce29fe73
https://pubmed.ncbi.nlm.nih.gov/15274127

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Neighborhood behavior of in silico structural spaces with respect to in vitro activity spaces--a benchmark for neighborhood behavior assessment of different in silico similarity metrics

Autor: Dragos Horvath, Catherine Jeandenans

Publikováno v: Journal of chemical information and computer sciences. 43(2)

In a previous work, we have introduced Neighborhood Behavior (NB) criteria for calculated molecular similarity metrics, based on the analysis of in vitro activity spaces that simultaneously monitor the responses of a compound with respect to an entir

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::faf363d4443f7b3a307cffcd416ffd60
https://pubmed.ncbi.nlm.nih.gov/12653539

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Structural aspects of Ca2+ binding by acyclic peptides: low-energy conformational domains and molecular dynamics of N-acetyl-L-prolyl-D-alanyl-L-alanine-N'-methylamide

Autor: Vettai S. Ananthanarayanan, André Michel, Catherine Jeandenans

Publikováno v: Journal of biomolecular structuredynamics. 10(2)

We have applied random-search, energy minimization and molecular dynamics simulations to investigate the structural aspects of the interaction of N-acetyl-L-prolyl-D-alanyl-L-alanine-N'-methylamide with Ca2+. Spectral data on related peptides had sug

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::014136e24a27c34263e4f2da37b548fb
https://pubmed.ncbi.nlm.nih.gov/1466810

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