Download Advanced Computer-Assisted Techniques in Drug Discovery by Han van de Waterbeemd, Raimund Mannhold, Povl PDF

By Han van de Waterbeemd, Raimund Mannhold, Povl Krogsgaard-Larsen, Hendrik Timmerman

Using robust pcs has revolutionized molecular layout and drug discovery. completely researched and well-structured, this entire guide covers powerful and effective options in 3D-QSAR and complex statistical research. The emphasis is on displaying clients the way to observe those tools and keep away from high priced and time-consuming methodical error. themes lined comprise * blend of statistical equipment and molecular modeling instruments * rational use of databases * complex statistical recommendations * neural networks and specialist platforms in molecular layout This ebook addresses the practitioner in and learn, in addition to the beginner wishing to turn into conversant in sleek instruments in medicinal chemistry.

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5 Polychlorinated Dibenzo-p-dioxins Polychlorinated dibenzo-p-dioxins (PCDDs) are a group of chemicals that produce a broad pattern of toxic and biological effects, most of which are mediated by binding to the Ah (Aromatic hydrocarbons) receptor. As the molecular structure of the receptor is still unknown indirect approaches that compare ligand properties are needed. The study of PCDD activity is an example where the geometric pharmacophore is unequivocally defined owing to poor conformational flexibility.

Molecular Property Calculations As discussed above for conformational analysis, the stereoelectronic property calculations also require particular care in the choice of computational method. It must be emphasized that methods that give good molecular geometries, one cannot necessarily accurately calculate properties relating to the electron distribution. 1 Chemometrics and Molecular Modeling 17 when approximated calculation methods are necessary due to the molecular dimensions, a preliminary check should be made on their reliability by comparing the results against the available experimental data, or against the results derived from ab initio calculations at the highest possible level.

According to these models, the active conformation consists of acyl groups in an anti-periplanar (app) conformation. Interestingly, compounds 1-10 showed a wide spectrum of activity in both in vitro and in vivo tests (Table 3, see p. 30), even though all fulfill the requirements for the geometric pharmacophore model. The aim of this study was to ascertain whether additional descriptors relating to conformational and electronic properties could explain the different degrees of activity of these molecules.

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