You are here:
A Systematic Approach to Simulating Metabolism in Computational Toxicology. I. The Times Heuristic Modeling Framework
Citation:
MEKENYAN, O. G., D. SABCHO, D. DIMITROV, T. S. PAVLOV, AND G. D. VEITH. A Systematic Approach to Simulating Metabolism in Computational Toxicology. I. The Times Heuristic Modeling Framework. 2004, Current Pharmaceutical Design. Bentham Science Publishers, Ltd., Ewing Township, NJ, 10:1273-1293, (2004).
Impact/Purpose:
To present a new system for automated 2D-3D migration of chemicals in large databases with conformer multiplication
Description:
This paper presents a new system for automated 2D-3D migration of chemicals in large databases with conformer multiplication. The main advantages of this system are its straightforward performance, reasonable execution time, simplicity, and applicability to building large 3D chemical inventories. The performance of the automated 2D-3D migration system in building a centralized database for all chemicals in commerce worldwide is discussed. The applicability of the 3D database in assessing the impact of molecular flexibility on identifying active conformers in QSAR analysis and assessing similarity between chemicals is illustrated.