Ludington, Jennifer L. published the artcileVirtual Fragment Preparation for Computational Fragment-Based Drug Design, Category: pyrazoles-derivatives, the publication is Methods in Molecular Biology (New York, NY, United States) (2015), 31-41, database is CAplus and MEDLINE.
Fragment-based drug design (FBDD) has become an important component of the drug discovery process. The use of fragments can accelerate both the search for a hit mol. and the development of that hit into a lead mol. for clin. testing. In addition to exptl. methodologies for FBDD such as NMR and X-ray Crystallog. screens, computational techniques are playing an increasingly important role. The success of the computational simulations is due in large part to how the database of virtual fragments is prepared In order to prepare the fragments appropriately it is necessary to understand how FBDD differs from other approaches and the issues inherent in building up mols. from smaller fragment pieces. The ultimate goal of these calculations is to link two or more simulated fragments into a mol. that has an exptl. binding affinity consistent with the additive predicted binding affinities of the virtual fragments. Computationally predicting binding affinities is a complex process, with many opportunities for introducing error. Therefore, care should be taken with the fragment preparation procedure to avoid introducing addnl. inaccuracies.This chapter is focused on the preparation process used to create a virtual fragment database. Several key issues of fragment preparation which affect the accuracy of binding affinity predictions are discussed. The first issue is the selection of the two-dimensional at. structure of the virtual fragment. Although the particular usage of the fragment can affect this choice (i.e., whether the fragment will be used for calibration, binding site characterization, hit identification, or lead optimization), general factors such as synthetic accessibility, size, and flexibility are major considerations in selecting the 2D structure. Other aspects of preparing the virtual fragments for simulation are the generation of three-dimensional conformations and the assignment of the associated at. point charges.
Methods in Molecular Biology (New York, NY, United States) published new progress about 930-36-9. 930-36-9 belongs to pyrazoles-derivatives, auxiliary class Pyrazole, name is 1-Methylpyrazole, and the molecular formula is C4H6N2, Category: pyrazoles-derivatives.
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https://en.wikipedia.org/wiki/Pyrazole,
Pyrazoles – an overview | ScienceDirect Topics