Aug. 6-9, 2015
OpenEye will be attending and presenting at the Computational Chemical Biology Conference.
Please join us for the following presentations:
Thurs, Aug. 6
18:00 - 18:30
Solubility Prediction for Drug-Like Molecules
Drug development projects can fail for a number of reasons. Failure to control drug-like properties is
a frequent culprit. Many such properties involve complex biology and are poorly understood and difficult to reproducibly characterize experimentally. Solubility, the maximum equilibrium concentration of the drug in water at a defined pH, involves only physical chemistry and can be quantitatively characterized. Nonetheless, predicting and controlling drug solubility remains a major problem for the drug industry. I will give an overview of the phenomena and then discuss our efforts at OpenEye to develop tools to aid in prediction and understanding of solubility.
Dr. Tom Darden, Senior Scientist, OpenEye Scientific Software
Sat, Aug. 8
10:00 - 10:30
The Significance of Significance: Finding Meaning in Molecular Similarity
Molecular similarity, whether calculated from 1D, 2D or 3D properties, is one of the most widely used techniques in computational lead discovery. However, in spite of its wide use, the basic properties of molecular similarity are not well understood. This presentation will examine the distributions of scores from a variety of approaches to molecular similarity to determine how best to treat them to maximize the recovery of useful information. Appropriate transformations and processing for similarity scores along with rank-score plots and other representations of data from lead discovery will be investigated to determine how to minimize the false discovery rate (FDR) and maximize the effectiveness of data fusion in ligand-based virtual screening. These methods aim to maximize the impact of molecular similarity on projects in which it is used.
Dr. Paul C.D. Hawkins, Applications Science Group Leader, OpenEye Scientific Software