By Raimund Mannhold, Hugo Kubinyi, Gerd Folkers
Content material: the elemental ideas 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 by way of the PathFinder procedure / Iain McLay ... [et al.] -- Alignment-independent descriptors from molecular interplay fields / Manuel Pastor -- 3D-QSAR utilizing the GRID/GOLPE method / Wolfgang Sippl -- Use of MIF-based VolSurf descriptors in physicochemical and pharmacokinetic reports / Raimund Mannhold ... [et al.] -- Molecular interplay fields in ADME and defense / Giovanni Cianchetta ... [et al.] -- growth in ADME prediction utilizing GRID-molecular interplay fields / Ismael Zamora ... [et al.] -- speedy ADME filters for lead discovery / Tudor I. Oprea ... [et al.] -- GRID-derived molecular interplay fields for predicting the location of metabolism in human cytochromes / Gabriele Cruciani ... [et al.]
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Extra resources for Molecular Drug Properties. Measurement and Prediction
J. Mol. Struct. Theochem. , Testa B. Homology modeling 621, 245–251. , Testa, B. Range and sensitivity as descriptors of its allosteric activation by citrate. J. Med. molecular property spaces in dynamic Chem. 2006, 49, 3269–3277. QSAR analyses. J. Med. Chem. , Ledig, J. , 4947–4952. , Carreau, 26 Bremner, J. , Cairns, N. , Cowley, D. Groenewoud, K. , Yates, B. F. , Ganzhorn, A. , Laucher, selective antagonists. Bioorg. Med. Chem. , Smirnova, T. Sequence 2000, 8, 201–214. identiﬁcation and characterization of 23 25 2 Physicochemical Properties in Drug Proﬁling Han van de Waterbeemd Abbreviations ADME BBB BCS BMC Caco-2 CNS DMPK FaSSIF HB HDM HSA HTS IAM ILC MAD MEKC PAMPA PBPK P-gp PK PPB PSA QSAR SPR absorption, distribution, metabolism and excretion blood–brain barrier Biopharmaceutics Classiﬁcation Scheme biopartitioning micellar chromatography adenocarcinoma cell line derived from human colon central nervous system drug metabolism and pharmacokinetics fasted-state simulated artiﬁcial intestinal ﬂuid H-bonding hexadecane membranes human serum albumin high-throughput screening immobilized artiﬁcial membrane immobilized liposome chromatography maximum absorbable dose micellar electrokinetic chromatography parallel artiﬁcial membrane permeation assay physiologically-based pharmacokinetic modeling P-glycoprotein pharmacokinetic(s) plasma protein binding polar surface area (Å2) quantitative structure–activity relationship surface plasmon resonance Symbols AD Clog P cross-sectional area (Å2) calculated logarithm of the octanol–water partition coefﬁcient (for neutral species) Molecular Drug Properties.
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1 DMPK The study of DMPK has changed from a descriptive to a much more predictive science . This is driven by great progress in bioanalytics, development of in vitro assays and in silico modeling/simulation, and a much better basic understanding of the processes. Thus, and fortunately, ADME-related attrition has lowered from around 40% in 1990 to around 10% in 2005 . 2 Lipophilicity – Permeability – Absorption As an example of the role of physicochemical properties in DMPK, the properties relevant to oral absorption are described in Fig.
Molecular Drug Properties. Measurement and Prediction by Raimund Mannhold, Hugo Kubinyi, Gerd Folkers