Towards reproducible computational drug discovery
نویسندگان
چکیده
منابع مشابه
Computational Multitarget Drug Discovery
Pharmaceutical substances have been discovered by means ranging from serendipitous observation [1,2] to specific engineering [3]. The purpose is nearly always to combat one particular disease, and the approach is most often trial and error. The efficiency of these pharmaceutical hunts has been improved greatly by highthroughput pharmaceutical platforms, but the requirement of physical experimen...
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The process for drug discovery and development is challenging, time consuming and expensive. Computer-aided drug discovery (CADD) tools can act as a virtual shortcut, assisting in the expedition of this long process and potentially reducing the cost of research and development. Today CADD has become an effective and indispensable tool in therapeutic development. The human genome project has mad...
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Computer-aided drug discovery/design methods have played a major role in the development of therapeutically important small molecules for over three decades. These methods are broadly classified as either structure-based or ligand-based methods. Structure-based methods are in principle analogous to high-throughput screening in that both target and ligand structure information is imperative. Str...
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There is an increasing interest in the use of dried blood spot (DBS) sampling and multiple reaction monitoring in proteomics. Although several groups have explored the utility of DBS by focusing on protein detection, the reproducibility of the approach and whether it can be used for biomarker discovery in high throughput studies is yet to be determined. We assessed the reproducibility of multip...
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ژورنال
عنوان ژورنال: Journal of Cheminformatics
سال: 2020
ISSN: 1758-2946
DOI: 10.1186/s13321-020-0408-x