Molecular similarity and reactivity : from quantum chemical to phenomenological approaches
Ramon Carbó‐Dorca · Medical Entomology and Zoology · 1995
Section A: Quantum Chemical Foundation. Theoretical foundation of quantum molecular similarity R. Carbo, E. Besalu. Molecular similarity and momentum space D.L. Cooper, N.L. Allan. Molecular similarity measures for assessing reactivity P.G. Mezey. Electron density approximations for the rapid evaluation of quantum molecular similarity measures J. Mestres, M. Sola, E. Besalu, M. Duran, R. Carbo. Section B: Computational Methods. General suggestions and applications of quantum molecular similarity measures from ab initio fitted electron densities J. Mestres, M. Sola, M. Duran, R. Carbo. Quantitative measurement of molecular similarity using shape descriptors R.P. Bywater. PROTEP: a program for graph-theoretical similarity searching of the 3-D structures in the proterin data bank P.J. Artymiuk, H.M. Grindley, A.B. MacKenzie, D.W. Rice, E.C. Ujah, P. Willett. 3-D Molecular similarity modelling in computational drug design D.C. Rohrer. Application of adaptative mixture of local neural networks in chemistry. Prediction and classification of resonance and inductive effects of substituents V. Kvasnicka. Section C: Phenomenological Approaches. Similarity and analogy in chemistry D. Rouvray. Graph theoretical approach to structural changes in chemistry J.-E. Dubois, G. Sicouri. Detection of the largest patterns common to a set of molecules, using 2D graphs and 3D skeletons D.M. Bayada, A.P. Johnson. A proposal towards the identification of substructure electronic similarity B. Leoni, G. Sello. Study of the root mean square deviations of bond lengths, bond angles and torsional angles as a measure of molecular similarities N.J. Smeyers, Y.G. Smeyers.Molecular similarity and LFER R. Ponec. Evaluation of molecular similarity using topological fragment spectra Y. Takahashi, Y. Ishiyama. Index.