Desenvolupament del programari ArIS (Artificial Intelligence Suite): Implementaci d'eines de cribratge virtual per a la qumi,Used

Desenvolupament del programari ArIS (Artificial Intelligence Suite): Implementaci d'eines de cribratge virtual per a la qumi,Used

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Brand: Eae Editorial Academia Espanola
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La incorporaci de la qumica combinatria en lesquema sinttic ha canviat el paper de la qumica computacional en el disseny de frmacs: la diversitat destructures possibles a sintetitzar requereix de mtodes, com el cribratge virtual, que permetin identificar candidats a frmacs entre grans quimioteques virtuals. La quimioinformtica aporta mtodes eficaos (com els QSAR) per a la predicci terica dactivitats biolgiques o propietats dinters farmacolgic i biomdic. Les xarxes neuronals artificials (ANN) sn un dels mtodes ms ben valorats per a lestabliment de models QSAR no lineals. Per aix sha desenvolupat el programari ArIS, que inclou els principals mtodes dANN, per realitzar tasques de classificaci i predicci quantitativa, necessaris per a lestudi de problemes dinters (predicci de lactivitat antiVIH, optimitzaci de formulacions qumiques o reconeixement estructural de grans sistemes moleculars). Finalment, shan emprat aquests mtodes en el disseny de fotosensibilitzadors (FS), avaluant propietats fisicoqumiques vries (espectre dabsorci, hidrofobicitat del sistema molecular,...), i en lestudi de la localitzaci subcellular preferent dels FS.

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