摘要:

AbstractThe concept of a shape index derived from the molecular graph previously described, has been expanded to include two additional indexes derived from counts of one‐path and three‐path fragments. Algorithms have been derived using the original model of defining two limiting structures and quantitating any intermediate structural shape relative to these two. Counts of one‐path fragments and three‐path fragments lead to shape indexes of1K and3K. The information encoded in each has been extracted in terms of shape attributes. The concept that molecular shape can be viewed as a sum of isolated attributes is put forward and a partial series is presented based on the indexes developed to date. Several examples of QSAR applications are presented where two of these shape indexes are revealed to encode enough information to give good corre

ISSN:0931-8771    

DOI:10.1002/qsar.19860050102

出版商:WILEY‐VCH Verlag    

年代:1986

数据来源: WILEY

摘要:

AbstractThe molecular shape index, previously described, has been extended to take into account the size differences among heteroatoms and carbon atoms in different valence states. In the algorithm for the shape index,2K, calculated as a function of the non‐hydrogen atom count, the count value of non‐C sp3atoms is modified by a term α. The value of α is derived from the covalent radius of an atom relative to the radius of C sp3. Several examples of the use of the atom‐specified shape index,2Kα, in biological studies are p

ISSN:0931-8771    

DOI:10.1002/qsar.19860050103

出版商:WILEY‐VCH Verlag    

年代:1986

数据来源: WILEY

摘要:

AbstractThe hydrophobicity constants (μ) of different aromatic substituents have been factored into three major components, a volume factor (MW, or Vw), an electronic factor as represented by dipole moment (μ), and H‐bonding factor. The following general equation has been shown to be applicable to a wide range of nonpolar to polar substituents, with only a few notable outliers: π = a · MW (or Vw) ‐ b · HB ‐ c · μ + d.The usefulness and the limitations of such a general correlation a

ISSN:0931-8771    

DOI:10.1002/qsar.19860050104

出版商:WILEY‐VCH Verlag    

年代:1986

数据来源: WILEY

摘要:

AbstractSix weighting schemes and six similarity coefficients have been used in a systematic comparison of measures for the determination of inter‐molecular structural similarity. The effectiveness of the measures for molecular property prediction was tested using sixteen small sets of compounds for which property data was available. The comparison suggests that the weighting of fragments by their frequency of occurrence in molecules is often useful, but that there are only small differences in performance between the similarity coefficients teste

ISSN:0931-8771    

DOI:10.1002/qsar.19860050105

出版商:WILEY‐VCH Verlag    

年代:1986

数据来源: WILEY

ISSN:0931-8771    

DOI:10.1002/qsar.19860050106

出版商:WILEY‐VCH Verlag    

年代:1986

数据来源: WILEY

ISSN:0931-8771    

DOI:10.1002/qsar.19860050101

出版商:WILEY‐VCH Verlag    

年代:1986

数据来源: WILEY