CypScore: Quantitative Prediction of Reactivity toward Cytochromes P450 Based on Semiempirical Molecular Orbital Theory期刊界 All Journals 搜尽天下杂志传播学术成果专业期刊搜索期刊信息化学术搜索

CypScore: Quantitative Prediction of Reactivity toward Cytochromes P450 Based on Semiempirical Molecular Orbital Theory

Authors:	Matthias Hennemann Dr. Arno Friedl Dr. Mario Lobell Dr. Jörg Keldenich Dr. Alexander Hillisch Dr. Timothy Clark Prof. Dr. Andreas H. Göller Dr.

Affiliation:	1. Computer‐Chemie‐Centrum and Interdisciplinary Center for Molecular Materials, Friedrich‐Alexander‐Universit?t Erlangen‐Nürnberg, N?gelsbachstra?e 25, 91052 Erlangen (Germany), Fax: (+49)?9131‐8526565;2. Pharma BSP GD‐GRA‐INT International Coord.&Supp. Bayer Healthcare AG, Aprather Weg 18a, 42096 Wuppertal (Germany);3. Pharma Chemical Research BSP GDD‐LGO‐MCW‐MC VI, Bayer Healthcare AG, Aprather Weg 18a, 42096 Wuppertal (Germany), Fax: (+49)?202‐365461;4. Pharma BSP GDD‐GED‐DMPK‐RP‐RPW, Research Pharmacokinetics, Bayer Healthcare AG, Aprather Weg 18a, 42096 Wuppertal (Germany)

Abstract:	CypScore predicts the reactivity of competing positions in the same and different molecules to a variety of cytochrome P450 metabolic reactions on a single reactivity scale.

Keywords:	AM1 cytochromes metabolism semiempirical calculations surface properties