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Modern Software Solutions in Drug Discovery Design and Planning Methods


Human metabolic databases for drug development and drug interactions

Presented will be development and use of the Human Metabolism Databases created for use in drug research and development, including ADME studies, as well as for consideration of clinical drug-drug and drug-environmental chemicals interactions. The metabolic databases are providing the latest data on specific interactions for a given substance with Phase I enzymes (Human P450s (CYPs), AKRs, FMOs, MAOs, AOs), Human Transporters, and their variants, and supported by the Structural and Kinetic databases. The substances are described as substrates, metabolites, inducers, inhibitors, and/or activators of the enzymes and transporters.

Prediction of Pharmacological Properties & QSAR Analysis

Presentation will be dedicated to application of Quantitative Structure-Property (and Activity) Relationships (QSAR & QSPR). Presentation will cover following topics:

  • Generate Molecular Descriptors
  • Develop Quantitative Structure-Activity Relationships (QSAR)
  • Detect Descriptors Relevant for Modeled Properties
  • Predict Toxicity, Carcinogenicity & Human Intestinal Absorption
  • Apply Semiempirical Quantum Chemistry Calculations

Introduction to Computational Chemistry. Examples and Applications

Computational chemistry is rapidly growing area, combining theoretical models with computers to investigate a variety of chemical phenomena. Computational chemistry became now an integral part of modern chemical research. This lecture, dedicated to experimental chemist and biochemists, will present brief introduction to the computational techniques and their applications.

Conformational Analysis and Reaction Modeling

The presentation is designed primarily for experimental chemists who want to use computer-aided chemistry to guide and design their experimental work. The focus will be on calculating global minima of compounds and modelling reactions on the computer, then analysing and interpreting results rather than the underlying theory. Both the qualitative and quantitative aspects of reaction modelling will be covered, from visualization of reaction paths to estimation of free energies of reactions.

Structure-Guided Drug Design

This presentation shows the basic principles examples of software tools for structure-guided drug design, including analysing proteins, identifying active-sites, comparing ligand-protein interactions, and automated docking. Course is designed for the experimental chemists or biochemists and requires no special knowledge of computational chemistry or modelling techniques.