![]() toxic groups or chemicals that interfere with experimental readouts) are used in the field at the beginning of the project. The quality of a compound collection can be defined in many different ways but very often, physicochemical properties and the presence of some unwanted chemical groups (e.g. Numerous rules have been developed over the years to guide the preparation of a compound collection or to select molecules for optimization ( 3– 5), yet, all these rules, warnings, etc., have to be used with caution as blindly applying such recipes can discard from development many interesting molecules ( 6– 8). drug discovery or chemical biology) ( 2). There are obviously different ways to prepare a compound collection depending on the disease type, the stage of the project, whether the screening is target-based or phenotypic-based and the goals (e.g. As such, the nature/composition of the compound collection used in the early phases has a significant impact in determining both, the quantity and quality of identified hits/leads and ultimately to the overall success of the project ( 1). Ĭhemical biology and even more so drug discovery are challenging endeavors that usually involve high-throughput screening computations and/or experiments, prioritization of the hit compounds and different levels of compound optimization. The server requires as input an SDF file of the compounds it is open to all users and can be accessed without registration at. FAF-Drugs3 offers access to user-friendly html result pages and the possibility to download all computed data. In addition, compounds can be filtered using an updated list of 154 hand-curated structural alerts while Pan Assay Interference compounds (PAINS) and other, generally unwanted groups are also investigated. The tool now applies an enhanced structure curation procedure, can filter or analyze molecules with user-defined or eight predefined physicochemical filters as well as with several simple ADMET (absorption, distribution, metabolism, excretion and toxicity) rules. Since it was first described in 2006, FAF-Drugs has been significantly modified. Here, we present FAF-Drugs3, a web server that can be used for drug discovery and chemical biology projects to help in preparing compound libraries and to assist decision-making during the hit selection/lead optimization phase. These problems can be linked, in part, to the quality of the compound collections used during the hit generation stage and to the selection of compounds undergoing optimization. Drug attrition late in preclinical or clinical development is a serious economic problem in the field of drug discovery.
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