High impact information on Libraries, Digital

• Some of these approaches are aimed primarily at filtering out potential hERG blockers in the context of virtual libraries, others involve understanding structure-activity relationships governing hERG-drug interactions [1].
• We then applied HierVLS to screen a 55000-compound virtual library against the target protein-tyrosine phosphatase 1B (ptp1b) [2].
• The application of this filter allows large virtual libraries to be screened efficiently for compounds less likely to be transported by P-gp [3].
• A virtual library of phenol esters and anilides was formed from two databases of building blocks: one with carbonyl fragments and the other containing both substituted phenoxy and phenylamino fragments [4].
• The method has been applied to two different virtual libraries: a two-component aminothiazole library and a four-component benzodiazepine library [5].

Biological context of Libraries, Digital

• Computational tools and a systematic approach described in detail here can assess the "druggability" of an SCF ligase before the investment of effort in high-throughput screening (HTS), structure-based drug design (SBBD), or virtual library screening (VLS) [6].

Associations of Libraries, Digital with chemical compounds

• Finally, we show that our method discriminates between a peptide library and virtual libraries built on benzodiazepine and tetrahydroisoquinolinone scaffolds [7].
• It represents a useful tool for constraining the size of virtual libraries that will help accelerate the development of new serine protease active drugs [8].
• In addition, the models were employed to examine a virtual library of displacers based on modifications of neomycin to provide further insight into displacer design [9].
• A virtual library of functional monomers was assigned and screened against the target molecule, creatinine, using molecular modelling software [10].
• A virtual library of the intermediates of a lipase-catalysed transesterification process was constructed using Chem3D software with p-nitrophenyl acetate as substrate [11].

Gene context of Libraries, Digital

• We describe a series of potent and selective inhibitors of ADAM12 that were discovered using computational screening of a focused virtual library [12].
• Generation and evaluation of putative neuroregenerative drugs. Part 2: screening virtual libraries of novel polyketides which possess the binding domain of rapamycin [13].
• This model should be generally applicable in virtual library counterscreening against HERG [14].
• We have employed computer-assisted combinatorial chemistry methods to design a small focused virtual library of nonsymmetrically substituted cyclic urea inhibitors of the PR [15].
• Fragment-based virtual library design and virtual screening have been conducted against malic enzyme (ME) homology model [16].

References