Ab initio Molecular Electrostatic Potential Grid Maps for Quantitative Similarity Calculations of Organic Compounds
| Autor: | Gerhard Buchbauer, Alexander Klinsky, Peter Wolschann, Petra Weiß-Greiler |
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| Rok vydání: | 2000 |
| Předmět: |
Steric effects
Chemistry Organic Chemistry Ab initio Molecular physics Catalysis Computer Science Applications Inorganic Chemistry chemistry.chemical_compound Molecular geometry Computational Theory and Mathematics Similarity (network science) Computational chemistry Ab initio quantum chemistry methods Test set Molecule Physical and Theoretical Chemistry Lead compound |
| Zdroj: | Journal of Molecular Modeling. 6:425-432 |
| ISSN: | 0948-5023 1610-2940 |
| DOI: | 10.1007/s0089400060425 |
| Popis: | The program MolSim designed to calculate the similarity of different molecules quantitatively in a fast and easy way is described. The molecular similarity is estimated for the molecular shape as well as for the electrostatic potentials of the molecules derived from ab initio calculations. A grid-based method is used to determine the steric and electrostatic similarities between a lead compound and the corresponding test set by calculating the Spearman correlation coefficient. The superpositioning of the molecules was accomplished with the SEAL algorithm incorporating a Monte Carlo simulated annealing approach while preserving the conformational flexibility of the calculated structures. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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