By Raimund Mannhold, Hugo Kubinyi, Gerd Folkers
Content material: the elemental rules of GRID / Peter Goodford -- Calculation and alertness of molecular interplay fields / Rebecca C. Wade -- Protein selectivity reviews utilizing GRID-MIFs / Thomas Fox -- FLAP: 4-point pharmacophore fingerprints from GRID / Francesca Perrucio ... [et al.] -- The complexity of molecular interplay: molecular form fingerprints through the PathFinder method / Iain McLay ... [et al.] -- Alignment-independent descriptors from molecular interplay fields / Manuel Pastor -- 3D-QSAR utilizing the GRID/GOLPE process / Wolfgang Sippl -- Use of MIF-based VolSurf descriptors in physicochemical and pharmacokinetic reports / Raimund Mannhold ... [et al.] -- Molecular interplay fields in ADME and protection / Giovanni Cianchetta ... [et al.] -- development in ADME prediction utilizing GRID-molecular interplay fields / Ismael Zamora ... [et al.] -- quick ADME filters for lead discovery / Tudor I. Oprea ... [et al.] -- GRID-derived molecular interplay fields for predicting the positioning of metabolism in human cytochromes / Gabriele Cruciani ... [et al.]
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Additional info for Molecular Drug Properties. Measurement and Prediction
2005, 48, 1759–1767. , Testa, B. Solvent constraints on the property space of acetylcholine. II. Ordered media. J. Med. Chem. 2005, 48, 6926–6935. , Borin, G. Carnosine and carnosine-related antioxidants: a review. Curr. Med. Chem. 2005, 12, 2293–2315. Bauer, K. Carnosine and homocarnosine, the forgotten, enigmatic peptides of the brain. Neurochem. Res. 2005, 30, 1339–1345. , Facino, R. , Carini, M. Carnosine and related dipeptides as quenchers of reactive carbonyl species: from structural studies to therapeutic perspectives.
Other equilibria, already mentioned above, are ionization and tautomerism. 3 Observable and Computable Properties: The Molecular “Phenotype” important as far as drug research is concerned and it is discussed extensively in Chapter 3. e. its steric and geometric features) derive directly from the molecular “genotype”, but they cannot be observed without a probe. Furthermore, they vary with the conformational, ionization and tautomeric state of the compound. Thus, the computed molecular volume can vary by around 10% as a function of conformation.
1 1 10 Permeability High Medium Low 1 10 100 5 52 520 21 210 2100 tion following oral administration. 1 . The incorporation of an ionizable center, such as an amine or similar function, into a template can bring a number of beneﬁts including water solubility. 5 h = 270 min. 31 32 2 Physicochemical Properties in Drug Proﬁling Dissolution testing has been used as a prognostic tool for oral drug absorption . A Biopharmaceutics Classiﬁcation Scheme (BCS) has been proposed under which drugs can be categorized into four groups according to their solubility and permeability properties .
Molecular Drug Properties. Measurement and Prediction by Raimund Mannhold, Hugo Kubinyi, Gerd Folkers