An analogous scaffold hopping approach had been used previously to identify similar scaffolds to 3 such as the potent inverse agonist thienopyrrazole 5 (Figure 2), although an allosteric mode of action was not proven.35 We created a 3D pharmacophore hypothesis based on the crystal structure of ...
(2008). The Use of Ligandbased de novo Design for Scaffold Hopping and Sidechain Optimization: Two Case Studies. Bio. & Med. Chem. 16, 422427.Feher M, Gao Y, Baber JC, Shirley WA, Saunders J. The use of ligand-based de novo ...
provided with a new direction and thrust from these developments. AI and ML has been applied to both ligand-based and structure-based drug discovery and design of CNS therapeutics. In this review, we have summarised the general aspects of AI and ML from the perspective of drug discovery follow...
The computation can be parallelized on multicore computers using the Parmap library [33] for multiple queries on the same database. The filtering of multiple conformers can be turned off. The ROC and AUC calculations can be turned off. The ROC curve can be displayed on screen with Gnuplot ...