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QikProp


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OS: Linux, Windows





Features:

Wide range of predicted properties: QikProp predicts the widest variety of pharmaceutically relevant properties - octanol/water and water/gas log Ps, log S, log BB, overall CNS activity, Caco-2 and MDCK cell permeabilities, log Khsa for human serum albumin binding, and log IC50 for HERG K+-channel blockage - so that decisions about a molecule's suitability can be made based on a thorough analysis.

Accurate ADME properties: QikProp bases its predictions on the full 3D molecular structure; unlike fragment-based approaches, QikProp can provide equally accurate results in predicting properties for molecules with novel scaffolds as for analogs of well-known drugs.

Lead generation: QikProp rapidly screens compound libraries for hits. QikProp identifies molecules with computed properties that fall outside the normal range of known drugs, making it simple to filter out candidates with unsuitable ADME properties.

Lead optimization: QikProp can play an important role during lead optimization by analyzing similarity within a class of compounds as well as by identifying compounds to avoid because they exhibit extreme values of predicted properties.

Improving accuracy: QikProp computes over twenty physical descriptors, which can be used to improve predictions by fitting to additional or proprietary experimental data, and to generate alternate QSAR models.


Link: http://www.schrodinger.com/ProductDescription.php?mID=6&sID=10&cID=0


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