Our team efforts are focused on cheminformatics and bioinformatics, namely structure-activity relationships (SARs), conformational analysis, protein and small molecule modeling, homology modeling, analysis of the HTS outcomes, molecular dynamics, building and development of databases, selection of property and target-focused subsets of large chemical libraries, diversity analysis, Virtual Screening evaluation parameters and algorithm development for early recognition of false actives from HTS. We also made contributions in defining critical concepts such as lead-likeness, drugkeness, chemical probes, and evaluation metrics, highlighting the importance of the design of chemical libraries for HTS purpose in drug discovery.