Pharmacophore modeling and applications in drug discovery: challenges and recent advances.

By Sheng-yong Yang. Drug Discovery Today, 2010

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Computational Methods in Drug Discovery (2014, methodology): “ing, de novo design, and lead optimization (Yang, 2010).”
A Review on Applications of Computational Methods in Drug Screening and Design (2020, background): “Using these known molecules, a pharmacophore model that defines the minimum necessary structural characteristics a molecule must possess in order to bind to the target can be derived [48,49].”
Virtual screening strategies in drug discovery: a critical review. (2013, background): “However, pharmacophore-based screening has specific drawbacks such as insufficient or inaccurate conformational sampling and molecular overlay, ambiguities in pharmacophore pattern (mainly due to uncertainty related to the protonation/tautomeric status of compounds), selection of improper anchoring ”
How Much Chemistry Does a Deep Neural Network Need to Know to Make Accurate Predictions? (2017, background): “[19, 32] From the observed trends in Chemception’s accuracy on toxicity/activity modeling, it is evident that just the position of atoms is sufficient to construct a model that is more accurate than a null model.”