Molecular Modeling and Computer-Aided Drug Design (CADD)

The molecular modeling and cheminformatics group at Southern Research offers clients a broad range of computational capabilities to assist in drug discovery, drug design, and drug development. Our advanced methods include: application of computer-aided drug design (CADD); modeling of proteins and biomolecular targets; quantitative structure-activity relationship analyses (QSAR); and in silico prediction of ADME properties.

Our experienced team utilizes a comprehensive range of industry standard software tools combined with computational approaches developed in-house for aiding and advancing drug discovery efforts. In addition, we engage in extensive multidisciplinary collaboration with medicinal chemists, X-ray crystallographers, enzymologists, molecular biologists, and pharmacologists on various government and commercial drug discovery projects.

Our advanced, comprehensive capabilities include, but are not limited to, the following:

• Structure-and activity-based clustering
• In silico profiling of drug-like and lead-like properties
• Ligand and structure-based pharmacophore modeling
• Ligand-based quantitative SAR development
• Homology modeling of protein structures
• Docking and scoring
• Molecular dynamics simulations
• Similarity-Diversity analyses
• Designing and enumerating virtual libraries
• Virtual high-throughput screening (vHTS)
• De novo ligand design
• Computational prediction of ADME properties