Data complementary to the paper:
J. Chem. Inf. Comp. Sci. 38, 624-631 (1998)
ABSTRACT
In this work, a new methodology to construct a tuned QSAR model is presented, which is based on a convex set formalism. The present procedure continues previous 3D QSAR studies, performed using molecular quantum similarity measures (MQSM). With this new computational tool, the efficiency of MQSM applied to QSAR analysis is significantly improved. A reliable QSAR model is obtained using convex linear combinations of different kinds of MQSM, corresponding to different quantum-mechanical operators related to the quantum similarity integral. The active compounds studied here, as a case study, are a set of antitumor agents, the camptothecin molecule and analogues, and the property evaluated is the topoisomerase-I inhibition activity. Before performing a tuned QSAR analysis with this particular molecular set, a simple QSAR study for all the different possible types of MQSM is carried out. In addition, another application of MQSM is presented, to determine which method can be used to optimize molecular structures in order to reproduce experimental molecular geometries as well as possible.
Keywords
Atomic shell approximation, camptothecin analogues, Carbó index, classical scaling analysis, convex sets, DNA topoisomerase-I, molecular quantum similarity measures, promolecular densities, similarity matrices, tuned 3D QSAR.
You can view the molecular structures of the set of 12 camptothecin analogues and all Similarity Matrices used in this work.
Similarity Matrices are available as HTML tables. Molecular structures are stored as MDL-Molfiles. They can be directly visualized with an appropriate viewer, such as MDLI's Chemscape.
Other examples on Molecular Quantum Similarity
Last updated: August, 1998
E-Mail Address: director@iqc.udg.es