Herein we review our recent efforts in searching for bioactive ligands by enumeration and
virtual screening of the unknown chemical space of small molecules. Enumeration from first …

Proteochemometric (PCM) modelling is a computational method to model the bioactivity of
multiple ligands against multiple related protein targets simultaneously. Hence it has been …

Background While a large body of work exists on comparing and benchmarking of
descriptors of molecular structures, a similar comparison of protein descriptor sets is lacking …

Multi-target drugs against particular multiple targets get better protection, resistance profiles
and curative influence by cooperative rules of a key beneficial target with resistance …

Background While a large body of work exists on comparing and benchmarking descriptors
of molecular structures, a similar comparison of protein descriptor sets is lacking. Hence, in …

Selectivity is a key factor in drug development. In this paper, we questioned the Protein Data
Bank to better understand the reasons for the promiscuity of bioactive compounds. We …

We report on the integration of pharmacological data and homology information for a large
scale analysis of small molecule binding to related targets. Differences in small molecule …

Drugs such as necopidem, saripidem, alpidem, zolpidem, and olprinone contain nitrogen-
containing bicyclic, condensed-imidazo [1, 2-α] pyridines as bioactive scaffolds. In this work …

Proteochemometrics (PCM) is an approach for bioactivity predictive modeling which models
the relationship between protein and chemical information. Gaussian Processes (GP) …

The perception of odours is the result of the complex processing of a signal, which initiates
at peripheral receptors and ends in the brain. Along this pathway, olfactory signal …