Resources • Capabilities Include:
Screening data
- Analysis and interpretation of small molecule high‐throughput screening data
- Analysis / visualization of structure activity relationships (SAR)
- Guidance to follow‐up on experimental screening results
Ligand‐based methods
- Development and interpretation of small molecule activity and small molecule property data (model‐based, model free, statistical and non‐statistical); QSAR QSPR
- Computation / prediction of physicochemical properties and numerous chemical andphysicochemical descriptors (e.g. Lipinski, ADME, lead‐likeness, pKa, membrane permeability, toxicity flags; topological, geometric, electronic, pharmacophoric properties)
- Virtual screening / prioritization of commercially available compounds
- Development pharmacophore models, pharmacophore elucidation, and pharmacophore-based virtual screening
Diversity / virtual libraries
- Generation and screening of (chemically feasible) virtual libraries
- Design of focused screening libraries
- Diversity analysis and visualization of compound libraries
Structure‐based methods
- Prediction, analysis and characterization of small‐molecule protein interactions (docking (illustrated at right), binding energies, interaction features)
- Development and optimization of protein structure models (homology modeling, molecularmechanics)
- Molecular modeling (force fields, small molecule and protein structure minimization,conformer analysis, dynamics)
Please contact Stephan Schürer (sschurer@med.miami.edu) for details.