A5041383929- Computational Drug Discovery Methods
- Blood Coagulation and Thrombosis Mechanisms
- Atrial Fibrillation Management and Outcomes
- Biomedical Text Mining and Ontologies
- Cyclopropane Reaction Mechanisms
- Chemical Synthesis and Analysis
- Bioinformatics and Genomic Networks
- Hemophilia Treatment and Research
- Machine Learning in Materials Science
- Adenosine and Purinergic Signaling
- Click Chemistry and Applications
- Organometallic Complex Synthesis and Catalysis
- Advanced Chemical Physics Studies
- S100 Proteins and Annexins
- Protein Structure and Dynamics
- Coagulation, Bradykinin, Polyphosphates, and Angioedema
- Catalysis and Oxidation Reactions
- Cardiac electrophysiology and arrhythmias
- Semantic Web and Ontologies
- Photochemistry and Electron Transfer Studies
- Mast cells and histamine
- Cell Image Analysis Techniques
- Innovative Microfluidic and Catalytic Techniques Innovation
- Neuropeptides and Animal Physiology
- Various Chemistry Research Topics
GlaxoSmithKline (United Kingdom)
2009-2019
GlaxoSmithKline (India)
2018
Age UK
2015
GlaxoSmithKline (Netherlands)
2015
University of Hertfordshire
2014
Molecular Discovery (United Kingdom)
2008
New Frontier
2005
University of Giessen
1994-2000
Australian National University
2000
Docking is a computational technique that samples conformations of small molecules in protein binding sites; scoring functions are used to assess which these best complements the site. An evaluation 10 docking programs and 37 was conducted against eight proteins seven types for three tasks: mode prediction, virtual screening lead identification, rank-ordering by affinity optimization. All were able generate ligand similar crystallographically determined protein/ligand complex structures at...
Abstract This paper introduces BRADSHAW ( B iological R esponse A nalysis and D esign S ystem using an H eterogenous, utomated W orkflow), a system for automated molecular design which integrates methods chemical structure generation, experimental design, active learning cheminformatics tools. The simple user interface is designed to facilitate access large scale whilst minimising software development required introduce new algorithms, critical requirement in what very fast moving field....
The B3-LYP/6-311+G(3df,2p)//B3-LYP/6-31G(d) procedure has been used to study the zeolite-catalyzed hydrogenation of prototypical doubly bonded systems. Both Brønsted acid and alkali metal sites in model zeolites have examined. For ethene, barrier is predicted be lowered by about 50% at 40% sites. barriers for formimine formaldehyde are even more substantially, with remarkably low overall 30 60 kJ mol-1, respectively, zeolites. found not quite as effective lowering these two cases, ethene....
Background and purpose: Several P2X 7 receptor antagonists are allosteric inhibitors exhibit species difference in potency. Furthermore, N 2 ‐(3,4‐difluorophenyl)‐ 1 ‐(2‐methyl‐5‐(1‐piperazinylmethyl)phenyl)glycinamide dihydrochloride (GW791343) exhibits negative effects at the human but is a positive modulator of rat receptor. In this study we have identified several regions that contribute to differences antagonist effects. Experimental approach: Chimeric human‐rat receptors were...
Factor Xa inhibitory activities for a series of N-{(3S)-1-[(1S)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl}sulfonamides with different P1 groups are described. These data provide insight into binding interactions within the S1 primary specificity pocket; rationales presented derived SAR on basis electronic through crystal structures fXa-ligand complexes and molecular modeling studies. A good correlation between in vitro anticoagulant lipophilicity extent human serum albumin...
Integration of open access, curated, high-quality information from multiple disciplines in the Life and Biomedical Sciences provides a holistic understanding domain. Additionally, effective linking diverse data sources can unearth hidden relationships guide potential research strategies. However, given lack consistency between descriptors identifiers used different resources absence simple mechanism to link them, gathering combining relevant, comprehensive databases remains challenge. The...
First public disclosure of new chemical entities often takes place in patents, which makes them an important source information. However, with ever increasing number patent applications, manual processing and curation on such a large scale becomes even more challenging. An alternative approach better suited for this corpus documents is the automated extraction structures. A chemistry databases generated by using latter are now available but little known that can help to manage expectations...
Ab initio molecular orbital theory at the MP2/6-311+G(3df,2p)//B3-LYP/6-31G(d) level has been used to study transition-metal-free catalysis of hydrogenation ethene. Catalysis by HX, (HX)2 and HAlX4 (X = F, Cl, Br) examined. Both concerted pathways stepwise involving CH3CH2X-type intermediates have characterized. The former are energetically preferred in case HX- (HX)2-catalyzed reactions. However, for HAlX4-catalyzed hydrogenations, mechanisms found similar barriers. species be very...
The combination of Daylight fingerprints and the Tversky coefficient is a powerful method for performing core hopping, that is, scaffold (or lead) hopping where main structural difference between query bioactive target molecule located in central molecular structure. However, major disadvantage this approach fact large number false positives (in context hopping) are retrieved. tool we have developed which described here can be used to postprocess hits from similarity searches by fragmenting...
Patents are an important source of information for effective decision making in drug discovery. Encouragingly, freely accessible patent-chemistry databases now the public domain. However, at present there is still a wide gap between relatively low coverage-high quality manually-curated data sources and high coverage that use text mining automated extraction chemical structures. To secure much needed funding further research improved infrastructure, hard evidence required to demonstrate...
Six computational protocols to annotate phenotypic screens.
“Thermal” reactions at 10 K? How is it posible to achieve a thermal ring-opening of cyclopropane [Eq. (a)] and cyclopropene (both have substantial energy barriers) such extremely low temperatures? The answer be found in this communications.