On the Topological Sub-Structural Molecular Design (TOSS-MODE) in QSPR/QSAR and Drug Design Research

Abstract A recently introduced graph-theoretical approach to the study of structure-property-activity relationships is presented. The theoretical approach and the computational strategy for the use of the TOSS-MODE approach are given with details. Several QSPR and QSAR applications are reviewed including the study of physical properties of organic compounds, diamagnetic susceptibilities, and biological properties. The applications of the TOSS-MODE approach to discrimination of active/inactive compounds, the virtual screening of compounds with a desired property from databases of chemical structures, identification of active/inactive fragments and its relationships with 2D/3D pharmacophores, and to the design of novel compounds with desired biological activities are also reviewed.

[1]  Bernard Testa,et al.  QSAR: Hansch analysis and related approaches , 1995 .

[2]  Ramón García-Domenech,et al.  Designing sedative/hypnotic compounds from a novel substructural graph-theoretical approach , 1998, Journal of computer-aided molecular design.

[3]  B A Kenny,et al.  The application of high-throughput screening to novel lead discovery. , 1998, Progress in drug research. Fortschritte der Arzneimittelforschung. Progres des recherches pharmaceutiques.

[4]  Ernesto Estrada,et al.  THE LINE GRAPH MODEL. PREDICTING PHYSICO-CHEMICAL PROPERTIES OF ALKANES , 1998 .

[5]  Mark A. Murcko,et al.  Virtual screening : an overview , 1998 .

[6]  Ernesto Estrada,et al.  Edge Adjacency Relationships and a Novel Topological Index Related to Molecular Volume , 1995, J. Chem. Inf. Comput. Sci..

[7]  Ernesto Estrada,et al.  Spectral Moments of the Edge Adjacency Matrix in Molecular Graphs, 1. Definition and Applications to the Prediction of Physical Properties of Alkanes , 1996, J. Chem. Inf. Comput. Sci..

[8]  Ernesto Estrada.  Novel Strategies in the Search of Topological Indices , 2000 .

[9]  G R Marshall,et al.  3D-QSAR: a current perspective. , 1995, Trends in pharmacological sciences.

[10]  Ernesto Estrada,et al.  Spectral Moments of the Edge-Adjacency Matrix of Molecular Graphs, 2. Molecules Containing Heteroatoms and QSAR Applications , 1997, J. Chem. Inf. Comput. Sci..

[11]  Ernesto Estrada,et al.  Modelling the diamagnetic susceptibility of organic compounds by a sub-structural graph-theoretical approach , 1998 .

[12]  E. Gordon,et al.  Combinatorial chemistry and molecular diversity in drug discovery , 1998 .

[13]  P Mátyus,et al.  Application of neural networks in structure–activity relationships , 1999, Medicinal research reviews.

[14]  E Estrada,et al.  In silico studies for the rational discovery of anticonvulsant compounds. , 2000, Bioorganic & medicinal chemistry.

[15]  H. Kubinyi.  QSAR: Hansch Analysis and Related Approaches: Kubinyi/QSAR , 1993 .

[16]  Charles H. Reynolds,et al.  Computer Aided Molecular Design — Applications in Agrochemicals, Materials, and Pharmaceuticals , 1995 .

[17]  E Estrada,et al.  Modeling chromatographic parameters by a novel graph theoretical sub-structural approach. , 1999, Journal of chromatography. A.

[18]  S. Unger.  Molecular Connectivity in Structure–activity Analysis , 1987 .

[19]  Ernesto Estrada,et al.  Spectral Moments of the Edge Adjacency Matrix in Molecular Graphs. 3. Molecules Containing Cycles , 1998, J. Chem. Inf. Comput. Sci..

[20]  Ernesto Estrada,et al.  Edge adjacency relationships in molecular graphs containing heteroatoms: a new topological index related to molar volume , 1995, J. Chem. Inf. Comput. Sci..

[21]  A. Balaban,et al.  Comparative QSAR , 2022 .