| 1. Prof. Bernard Maigret, CNRS - Nancy, France | ||
| Seminar Title: "Molecular modelling challenges in the post-genomics era" | ||
| Abstract: Converging trends in biology and computing have lead to the creation of a completely new set of enabling tools for drug discovery. These tools seek not only to address the needs of scientists dealing with massive amounts of data of different forms (including Genomic and proteomic data) but also deliver predictive information upon which a scientist can efficiently plan discovery programs. In this respect, virtual drug development approaches are challenging and may bring a potential opportunity for optimising product profile in a shorter length of development time. The associated molecular modelling tools can be used to supplement information about protein structure and function obtained from experimental techniques. In cases where it is impractical or even impossible to obtain direct structural information from experimental studies, molecular modelling tools can often be used to obtain useful information about protein structure and function. This talk will seek to outline the major trends, where they are evolving and will demonstrate some of the new technologies being brought to in silico drug discovery and will describe general modelling strategies that may be used to explore protein structure and structure-function relationships for several different categories of problems: 1) cases where there is little direct experimental data available, 2) cases where there is extensive experimental data, but no direct structural information and 3) cases where there is experimental structural information for important protein family members, but no direct information for a specific protein of interest. | ||
| 2. Prof Matthias Rarey, Hamburg University, Germany | ||
| Seminar Title: "Innovative Methods for Computer-Aided Molecular Design" | ||
| Abstract: One of the most frequent tasks in computer-aided molecular design is the breakdown of large, probably virtual, compound collections to smaller ones showing an enrichment of desired properties like drug-likeness, ease of synthesis, or activity against a target protein of interest. Focusing on activity, we can distinguish between four different scenarios based on the available input data. The target protein structure's availability distinguishes structure-based from ligand- based approaches while the structure of the compound library distinguishes combinatorial from non-combinatorial approaches. In the non- combinatorial case, one basically has to inspect the individual compounds due to the lack of structure in the compound space. Several algorithms for performing this screening process on the structure-based or ligand-based level have been described in the literature. Although these methods can in principle also be applied to the combinatorial case by enumerating the library, this is mostly impractical due to the library size. Therefore, there is a need for new methods which are able to deal with combinatorial libraries as a whole, i.e. without an explicit enumeration of all compounds beforehand. In this talk, a reveiw of methods developed in my group at FhG and now at the University of Hamburg and at BioSolveIT GmbH will be given. Topics covered will be new developments on molecular docking (FlexX) and similarity searching (Feature Trees). A list of references can be found at http://www.zbh.uni-hamburg.de/. | ||
| 3. Dr. Sandro Souza, Ludwig Institute, SP, Brazil | ||
| Seminar Title: "Splicing variants as potential drug-targets in cancer" | ||
| Abstract: Splicing variants have been identified as markers for several types of tumors. If the variation occurs within the coding region of the message, as they usually do, the protein encoded by the variant is a potential drug-target. I will discuss the development of a genome-wide bioinformatics approach to identify splicing variants candidates for drug-targets. | ||
| 4. Dr. Joao Setubal, LBI-Unicamp, Campinas, Brazil | ||
| Seminar Title: "From genomes to potential drugs: The bioinformatics of the Leptospira interrogans and Schistosoma mansoni genome projects" | ||
| Abstract: Leptospira interrogans is the causative agent of leptospirosis; Schistosoma mansoni is the causative agent of intestinal schistosomiasis. Both are serious and widespread tropical diseases. The complete genome of L. interrogans serovar copenhageni and an EST sampling of S. mansoni were recently carried out by two separate consortia in the state of Sao Paulo. In this talk I will describe these projects, with emphasis on bioinformatics and results concerning potential vaccines and drug targets. | ||
| 5. Dr. Goran Neshich, SBI - EMBRAPA/CNPTIA, Campinas, Brazil | ||
| Seminar Title: "Recognition at macromolecular interfaces: Protein Dossier maps Surface Signatures and Physico Chemical Parameters Defining Binding Specificity " | ||
| Abstract: Macromolecular interfaces are important because they represent the interacting part of molecules and they have been shown to exhibit surface comlementarity (geometric and physico-chemical). Our package of algoritms: STING Millennium Suite (SMS), is designed to produce general and specific structure and function descriptors, necessary for better understanding of interactions which occure at macromolecular interfaces. Protein Dossier is one of the modules of SMS which gives intuitive and simple presentation for number of phisical observables easily calculated from given structure. The Protein Dossier allows us to be able to do massive virtual screening of potential drugs against identified potential targets on protein surfaces. | ||