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...virtual high-throughput screening (vHTS) is [[molecular docking]] in high throughput. ...own actives to compounds in the database. We prefer the term "ligand-based screening" to apply to these methods, which are also known as "similarity searching",

...ring early stage drug discovery, and is complementary to [[high throughput screening]] (HTS) and [[analoging]] ([[scaffold hopping]]).

I would like to share my BASH script (Docker 1.0) for high-throughput To illustrate a high-throughput method, docking of the inverse agonist

...s, including [[high throughput screening]] and [[crystallographic fragment screening]]. ...structures, which in turn are preferable to homology or hand-built models. High resolution, problem free structures are better than lower resolution struct

...out DOCK Blaster and docking in general. After all, docking has a famously high false positive rate for both sampling and scoring reasons. ...nse, buy a range of chemotypes, if possible. watch for solubility. test at high concentration. control for aggregation.

...arizing key practices and insights from experience that help in generating high-quality docking-ready models. ...be done via the API.) These have been manually reviewed and are generally high quality in the TM helices, but require additional review (see below) - I've

Lead-like compounds are large enough to be detected in high throughput spectrophotometric or other cheap assays, yet smaller than most drugs, whic ...ther, leads and fragments represent the dominant thinking in the field for screening. The remaining subsets can also be interesting. Here we give a brief explan

The NIMH Psychoactive Drug Screening Program run by the Roth lab at UNC Chapel Hill, has been a close collaborat To submit compounds for screening: