We offer a number of specific (cheminformatics-related) projects with focus in these areas: ontology development, structure-based drug design, biological categorization and analysis of screening data, systematic data modeling and analysis of very large chemical structure-activity data sets, library diversity analysis and design, structure-activity data visualization, modeling of adverse drug reactions and toxicity, in-silico synthetic chemistry, machine learning, algorithm development, chemoinformatics software development and integration. Projects are suitable for graduate- and undergraduate level research of students with interest in pharmacology, biology, biochemistry, computer science and engineering, computational chemistry, or synthetic chemistry.
- 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
- 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 pharmacophorebasedvirtual screening
Diversity / virtual libraries
- Generation and screening of (chemically feasible) virtual libraries
- Design of focused screening libraries
- Diversity analysis and visualization of compound libraries
- Prediction, analysis and characterization of small‐molecule protein interactions (docking,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 (email@example.com) for details.