Fragment-Based Drug Discovery Using a Multidomain, Parallel MD-MM/PBSA Screening Protocol
نویسندگان
چکیده
منابع مشابه
Fragment-Based Drug Discovery Using a Multidomain, Parallel MD-MM/PBSA Screening Protocol
We have developed a rigorous computational screening protocol to identify novel fragment-like inhibitors of N(5)-CAIR mutase (PurE), a key enzyme involved in de novo purine synthesis that represents a novel target for the design of antibacterial agents. This computational screening protocol utilizes molecular docking, graphics processing unit (GPU)-accelerated molecular dynamics, and Molecular ...
متن کاملFragment-Based Drug Discovery
Fragment-based drug discovery (FBDD), while still a relatively new approach, has been so successful for identifying ligands for protein targets that it is alreadywidely regarded as representing a sea-change in drug discovery techniques. The strategy involves identifying small (typically ,300Da), low-affinity ligands (‘fragments’) and combining or expanding these to produce larger, higher-affini...
متن کاملTethering: fragment-based drug discovery.
The genomics revolution has provided a deluge of new targets for drug discovery. To facilitate the drug discovery process, many researchers are turning to fragment-based approaches to find lead molecules more efficiently. One such method, Tethering1, allows for the identification of small-molecule fragments that bind to specific regions of a protein target. These fragments can then be elaborate...
متن کاملFragment approaches in structure-based drug discovery
There has been considerable interest recently in what is known as ;fragment-based lead discovery'. The novel feature of the approach is to begin with small low-affinity compounds. The main advantage is that a larger potential chemical diversity can be sampled with fewer compounds, which is particularly important for new target classes. The approach relies on careful design of the fragment libra...
متن کاملExperiences in fragment-based drug discovery.
Fragment-based drug discovery (FBDD) has become established in both industry and academia as an alternative approach to high-throughput screening for the generation of chemical leads for drug targets. In FBDD, specialised detection methods are used to identify small chemical compounds (fragments) that bind to the drug target, and structural biology is usually employed to establish their binding...
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ژورنال
عنوان ژورنال: Journal of Chemical Information and Modeling
سال: 2013
ISSN: 1549-9596,1549-960X
DOI: 10.1021/ci300502h