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Some thoughts on drugs and drug discovery per se and how developments in informatics and computer science offer new opportunities muscle relaxant euphoria proven 30pills rumalaya forte, were brought forward spasms meaning in telugu 30 pills rumalaya forte with visa. In chapter 2 we reviewed a number of computational strategies to dissect molecules into sets of constituting atoms muscle relaxant voltaren order generic rumalaya forte line, leading to fragments of different nature. The reason for doing these, often computationally intensive, operations is found in the wealth of information that can be gleaned from such analyses. Virtual and real-world compound libraries can be mined for their diversity and/or similarity. Furthermore, occurrence and co- occurrence of fragments may suggest new directions into chemical space. This may help the medicinal chemist in designing safer or more selective lead compounds. Conversely, desired activities can be linked to fragments, and such information may be a decisive factor in a successful medicinal chemistry program. In most cases, special chemical 227 Summary representations resulted in the most significant substructures. Substructures found to be characteristic for the background control set reflected reactions that may have been used to construct this library. In chapter 4, we compared a sequence-based classification of receptors to a ligand- based classification of the same group of receptors. At the same time we evaluated the potential to use sequence relatedness as a predictor for ligand interactions thus aiding the quest for ligands of orphan receptors. Targets were hierarchically classified into phylogenetic trees, for both sequence space and ligand (substructure) space. The overall organization of the sequence-based tree and substructure-based tree was similar. The best model in statistical terms was subsequently applied to large-scale virtual screening of a commercial vendor library. This hit rate is quite comparable to recent target-based virtual screening studies, while both approaches yield new, non-overlapping sets of ligands. This method consists of several iterative cycles of structure generation, evaluation and selection. Six of these were selected for actual synthesis and subsequently tested for activity towards all adenosine receptor subtypes, two of which were active in the (sub)micromolar range. To further investigate our evolutionary design method, we performed systematic modifications on one of these two scaffolds. In chapter 7 we arrived at the general conclusions of my research and the future perspectives I foresee. It led to the retrieval of active molecules from databases, it provided hints for de- orphanization procedures, and was pivotal in the automated design of novel chemical entities, overall corroborating its value for drug discovery. For the future a more ‘open’ approach to drug discovery seems mandatory, as the old paradigms do not seem to deliver a sufficient number of new drugs for current medical needs. In hoofdstuk 1 worden de onderwerpen behandeld die in dit proefschrift aan bod komen. Enkele gedachten over geneesmiddelen op zich, het ontdekken van nieuwe geneesmiddelen, en hoe de ontwikkelingen op het gebied van de informatica nieuwe mogelijkheden bieden, worden naar voren gebracht. Aspecten van de chemische ruimte, zowel de reëele als de virtuele, werden toegelicht. In hoofdstuk 2 wordt een aantal computationele strategieën bekeken voor het splitsen van moleculen in sets van atomen, resulterend in fragmenten van verschillende aard. De reden voor het doen van dergelijke, vaak computationeel intensieve, experimenten is de overvloed aan informatie die dergelijke analyses oplevert. Virtuele en bestaande collecties van chemische moleculen kunnen geanalyseerd worden op diversiteit en / of gelijkenis.

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