Enhancing Molecular Shape Comparison by Weighted Gaussian Functions
- 25 July 2013
- journal article
- research article
- Published by American Chemical Society (ACS) in Journal of Chemical Information and Modeling
- Vol. 53 (8), 1967-1978
- https://doi.org/10.1021/ci300601q
Abstract
No abstract availableKeywords
This publication has 30 references indexed in Scilit:
- Molecular Shape and Medicinal Chemistry: A PerspectiveJournal of Medicinal Chemistry, 2010
- Consistent van der Waals Radii for the Whole Main GroupThe Journal of Physical Chemistry A, 2009
- How To Optimize Shape-Based Virtual Screening: Choosing the Right Query and Including Chemical InformationJournal of Chemical Information and Modeling, 2009
- Ultrafast shape recognition to search compound databases for similar molecular shapesJournal of Computational Chemistry, 2007
- Benchmarking Sets for Molecular DockingJournal of Medicinal Chemistry, 2006
- Real spherical harmonic expansion coefficients as 3D shape descriptors for protein binding pocket and ligand comparisonsBioinformatics, 2005
- A fast method of molecular shape comparison: A simple application of a Gaussian description of molecular shapeJournal of Computational Chemistry, 1996
- Utilization of Gaussian functions for the rapid evaluation of molecular similarityJournal of Chemical Information and Computer Sciences, 1992
- Exact calculation of the volume and surface area of fused hard-sphere molecules with unequal atomic radiiMolecular Physics, 1987
- Solvent accessible surface area and excluded volume in proteins: Analytical equations for overlapping spheres and implications for the hydrophobic effectJournal of Molecular Biology, 1984