Computational Drug Discovery and Design
by other approximations. These advantages should not be under- estimated. Not only are they important from an epistemological pe ...
3 The Actual Design: Hit to Lead and Beyond Let us assume that one or more hits have emerged from systematic (wet or in silico) ...
QSAR model is meant for optimization purposes regression mod- eling can be particularly useful, since the training dataset is us ...
would be predictive of toxicity [52]. A similar point could be made regarding prediction of bioavailability issues linked to spe ...
only be as good as the biological or biochemical data from which it is derived: the unknown noise in the training data is one of ...
relevant pH and it is thus suspected that molecular charge can influence drug–target interactions). Duplicates should also be re ...
conformation dependency would be to determine the bound (also called bioactive) conformation and the conformational energy. Defi ...
correct bound conformation of a ligand–protein complex (redocking), its ability to assign better scores to high affinity ligands ...
Acknowledgments The author thanks CONICET and University of La Plata, where he holds permanent positions. References Klabunde T ...
Procacci P (2016) Reformulating the entropic contribution of molecular docking scoring functions. J Comput Chem 37:1819–1827 Gi ...
Miyako T, Kaneko H, Funatsu K (2016) Inverse QSPR/QSAR analysis for chemical structure generation (from y to x). J Chem Inf Mod ...
Chapter 2 Prediction of Human Drug Targets and Their Interactions Using Machine Learning Methods: Current and Future Perspective ...
Experimental methods for drug target identification and drug–target interaction are costly and time consuming. A compu- tational ...
available in WKEA, KNIME, and Rapidminer which makes it easy to experiment with a large number data processing and machine learn ...
Training using machine learning algorithms Selection of best prediction model Performance evaluation using K-fold cross validati ...
2.2 Databases for Creating the Dataset A number of databases are now available consisting of specialized information about drug ...
algorithms have difficulty in learning the concepts of the minority class (drug targets) as compared to the majority class (nond ...
3.4 Performance Evaluation Various threshold dependent and threshold independent perfor- mance evaluation metrics can be used fo ...
[42], subcellular location, knowledge of functional domains, gene expression profiles can be incorporated as useful features. A ...
Acknowledgment Partial support from UGC-CAS to RC is acknowledged. References Wang S, Sim TB, Kim YS, Chang YT (2004) Tools for ...
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