Descriptor hydrogen bond

ADMET Predictor Constitutional, functional group counts, topological, E-state, Moriguchi descriptors, Meylan flags, molecular patterns, electronic properties, 3D descriptors, hydrogen bonding, acid-base ionization, empirical estimates of quantum descriptors 297... 

Because the electron density describing the hydrogen atom positions could not be observed in those early X-ray crystal structure analyses for technical reasons, the myth persists that hydrogen atoms cannot be seen by X-ray crystal diffraction. This led to the unfortunate association of the descriptor hydrogen bond length with the separation between the two hydrogen-bonded nonhydrogen atoms. 

The descriptor hydrogen bond is not used in this paper. 

HB-CPSA descriptors hydrogen-bond charged partial surface area descriptors -> charged partial surface area descriptors... 

Molecular descriptors are usually classified into several classes by a mixed taxonomy based on different points of view. For example, descriptors are often distinguished by their physico-chemical meaning such as - electronic descriptors, - steric descriptors, lipophilicity descriptors, -> hydrogen-bonding descriptors, - shape descriptors, charge descriptors, - electric polarization descriptors, - reactivity descriptors, moreover, on the basis of the specific mathematical tool used for the calculation of the molecular descriptors, - autocorrelation descriptors, -> eigenvalue-based descriptors, -> determinant-based descriptors, - Wiener-type indices, - Schultz-type indices can be distinguished. 

WHIM descriptors, GETAWAYdescriptors, EVA descriptors, GRIND descriptors, VolSutf descriptors, quantum-chemical descriptors, molecular transforms, charge descriptors. Charged Partial Surface Area descriptors, delocalization degree indices, chirality descriptors, hydrogen-bonding descriptors, molecular surface, combined descriptors, and symmetry descriptors. 

A fuzzier atom type participating in these descriptors has been defined that is pharmacologically relevant - the physicochemical type at near-neutral pH [24], which is one of the following seven binding property classes 1 = cation 2 = anion 3 = neutral hydrogen-bond donor 4 = neutral H-bond acceptor ... 

HYBOT-Plus (hydrogen bonding thermodynamics, calculation of local and molecular physicochemical descriptors) http //www.timtec.net/soJiware/hybot-plus.htm... 

The solubility of a compound is thus affected by many factors the state of the solute, the relative aromatic and aliphatic degree of the molecules, the size and shape of the molecules, the polarity of the molecule, steric effects, and the ability of some groups to participate in hydrogen bonding. In order to predict solubility accurately, all these factors correlated with solubility should be represented numerically by descriptors derived from the structure of the molecule or from experimental observations. 

Winiwarter, S., Ax, F., Lennemas, H., Hallberg, A., Pettersson, C., Karlen, A. Hydrogen bonding descriptors in the prediction of human in vivo intestinal permeability. J. Mol. Graph. Model. 2003, 21, 273-287... 

Abraham, M. H., Zhao, Y. H. Determination of solvation descriptors for ionic spedes hydrogen bond addity and basicity. J. Org. Chem. 2004, 69,... 

Abraham, M. H. Martins, F. Mitchell, R. C., Algorithms for skin permeability using hydrogen bond descriptors The problems of steroids, J. Pharm. Pharmacol. 49, 858-865 (1997). 

If we look at the physico-chemical factors governing solubility, among the first identified were log P [4] and melting point [5]. It can also theoretically be shown that these two factors describe solubility [6]. However, both these properties cannot be computed directly as molecular descriptors. It has been shown that solubility can be described more directly by molecular size, polarity and hydrogen bonding [7]. There are numerous studies on solubility predictions from directly computed descriptors (see Refs. [8-11]). 

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