By Raimund Mannhold, Hugo Kubinyi, Gerd Folkers
Content material: the fundamental 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 by means of the PathFinder procedure / Iain McLay ... [et al.] -- Alignment-independent descriptors from molecular interplay fields / Manuel Pastor -- 3D-QSAR utilizing the GRID/GOLPE strategy / Wolfgang Sippl -- Use of MIF-based VolSurf descriptors in physicochemical and pharmacokinetic reviews / Raimund Mannhold ... [et al.] -- Molecular interplay fields in ADME and protection / Giovanni Cianchetta ... [et al.] -- growth in ADME prediction utilizing GRID-molecular interplay fields / Ismael Zamora ... [et al.] -- swift 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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Additional info for Molecular Drug Properties. Measurement and Prediction
Its ammonium head) gave a quite constant contribution, variability in lipophilicity being due to the accessibility of the ester moiety. This suggests that molecules can modulate the physicochemical proﬁle of highly polar groups only with great difﬁculty. The marked accessibility of the imidazole ring of bound carnosine ﬁnds convincing conﬁrmation in the average SAS and PSA values, which are highest in the carnosinase-bound form. 4 Molecular Properties and their Adaptability: The Property Space of Molecular Entities Fig.
Note, however, that the above scheme needs further qualiﬁcation. First and strictly speaking, protonation and deprotonation involve a change in composition and connectivity, but they are reversible processes whose equilibrium is a condition-dependent property. Nevertheless, the low energy barrier and reversibility of the process lead us to view a base and its conjugated acid as two states of the same molecular “genotype”. As for tautomerism, it involves a low-energy change in connectivity, again with a condition-dependent equilibrium.
Clearly, a higher dipole moment implies a greater hydrophilicity, but the fact that the two parameters correlate despite their different nature can be seen as a mutual validation of the respective algorithms used to calculate them. 3 The Carnosine–Carnosinase Complex The second example of property space applications concerns the dipeptide carnosine (β-alanine-L-histidine, see Fig. 4) which represents the archetype of a series of histidine-containing dipeptides whose full physiological role remains poorly understood despite extensive studies in recent years [18–20].