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Showing 1 to 12 of 22 entries
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Target Identification of .

Frontiers in pharmacology

Mugumbate G, Mendes V, Blaszczyk M, Sabbah M, Papadatos G, Lelievre J, Ballell L, Barros D, Abell C, Blundell TL, Overington JP.
PMID: 29018348
Front Pharmacol. 2017 Sep 26;8:681. doi: 10.3389/fphar.2017.00681. eCollection 2017.

Mycobacterium phenotypic hits are a good reservoir for new chemotypes for the treatment of tuberculosis. However, the absence of defined molecular targets and modes of action could lead to failure in drug development. Therefore, a combination of ligand-based and...

Implementing clinical guidelines for chronic obstructive pulmonary disease: barriers and solutions.

Journal of thoracic disease

Overington JD, Huang YC, Abramson MJ, Brown JL, Goddard JR, Bowman RV, Fong KM, Yang IA.
PMID: 25478199
J Thorac Dis. 2014 Nov;6(11):1586-96. doi: 10.3978/j.issn.2072-1439.2014.11.25.

Chronic obstructive pulmonary disease (COPD) is a complex chronic lung disease characterised by progressive fixed airflow limitation and acute exacerbations that frequently require hospitalisation. Evidence-based clinical guidelines for the diagnosis and management of COPD are now widely available. However,...

Role of open chemical data in aiding drug discovery and design.

Future medicinal chemistry

Gaulton A, Overington JP.
PMID: 21426107
Future Med Chem. 2010 Jun;2(6):903-7. doi: 10.4155/fmc.10.191.

No abstract available.

Towards predictive resistance models for agrochemicals by combining chemical and protein similarity via proteochemometric modelling.

Journal of chemical biology

van Westen GJ, Bender A, Overington JP.
PMID: 25320644
J Chem Biol. 2014 May 15;7(4):119-23. doi: 10.1007/s12154-014-0112-2. eCollection 2014 Oct.

Resistance to pesticides is an increasing problem in agriculture. Despite practices such as phased use and cycling of 'orthogonally resistant' agents, resistance remains a major risk to national and global food security. To combat this problem, there is a...

UniChem: extension of InChI-based compound mapping to salt, connectivity and stereochemistry layers.

Journal of cheminformatics

Chambers J, Davies M, Gaulton A, Papadatos G, Hersey A, Overington JP.
PMID: 25221628
J Cheminform. 2014 Sep 04;6(1):43. doi: 10.1186/s13321-014-0043-5. eCollection 2014 Dec.

UniChem is a low-maintenance, fast and freely available compound identifier mapping service, recently made available on the Internet. Until now, the criterion of molecular equivalence within UniChem has been on the basis of complete identity between Standard InChIs. However,...

Antibody informatics for drug discovery.

Biochimica et biophysica acta

Shirai H, Prades C, Vita R, Marcatili P, Popovic B, Xu J, Overington JP, Hirayama K, Soga S, Tsunoyama K, Clark D, Lefranc MP, Ikeda K.
PMID: 25110827
Biochim Biophys Acta. 2014 Nov;1844(11):2002-2015. doi: 10.1016/j.bbapap.2014.07.006. Epub 2014 Aug 08.

More and more antibody therapeutics are being approved every year, mainly due to their high efficacy and antigen selectivity. However, it is still difficult to identify the antigen, and thereby the function, of an antibody if no other information...

Repurposing vandetanib plus everolimus for the treatment of ACVR1-mutant diffuse intrinsic pontine glioma.

Cancer discovery

Carvalho DM, Richardson PJ, Olaciregui N, Stankunaite R, Lavarino C, Molinari V, Corley EA, Smith DP, Ruddle R, Donovan A, Pal A, Raynaud FI, Temelso S, Mackay A, Overington JP, Phelan A, Sheppard D, Mackinnon A, Zebian B, Al-Sarraj S, Merve A, Pryce J, Grill J, Hubank M, Cruz O, Morales La Madrid A, Mueller S, Carcaboso AM, Carceller F, Jones C.
PMID: 34551970
Cancer Discov. 2021 Sep 22; doi: 10.1158/2159-8290.CD-20-1201. Epub 2021 Sep 22.

Somatic mutations in ACVR1 are found in a quarter of children with diffuse intrinsic pontine glioma (DIPG), however there are no ACVR1 inhibitors licensed for the disease. Using an Artificial Intelligence-based platform to search for approved compounds for ACVR1-mutant...

Unexplored therapeutic opportunities in the human genome.

Nature reviews. Drug discovery

Oprea TI, Bologa CG, Brunak S, Campbell A, Gan GN, Gaulton A, Gomez SM, Guha R, Hersey A, Holmes J, Jadhav A, Jensen LJ, Johnson GL, Karlson A, Leach AR, Ma'ayan A, Malovannaya A, Mani S, Mathias SL, McManus MT, Meehan TF, von Mering C, Muthas D, Nguyen DT, Overington JP, Papadatos G, Qin J, Reich C, Roth BL, Schürer SC, Simeonov A, Sklar LA, Southall N, Tomita S, Tudose I, Ursu O, Vidovic D, Waller A, Westergaard D, Yang JJ, Zahoránszky-Köhalmi G.
PMID: 29472638
Nat Rev Drug Discov. 2018 May;17(5):317-332. doi: 10.1038/nrd.2018.14. Epub 2018 Mar 23.

A large proportion of biomedical research and the development of therapeutics is focused on a small fraction of the human genome. In a strategic effort to map the knowledge gaps around proteins encoded by the human genome and to...

'Big data' in pharmaceutical science: challenges and opportunities.

Future medicinal chemistry

Dossetter AG, Ecker G, Laverty H, Overington J.
PMID: 24962278
Future Med Chem. 2014 May;6(8):857-64. doi: 10.4155/fmc.14.45.

Future Medicinal Chemistry invited a selection of experts to express their views on the current impact of big data in drug discovery and design, as well as speculate on future developments in the field. The topics discussed include the...

A drug target slim: using gene ontology and gene ontology annotations to navigate protein-ligand target space in ChEMBL.

Journal of biomedical semantics

Mutowo P, Bento AP, Dedman N, Gaulton A, Hersey A, Lomax J, Overington JP.
PMID: 27678076
J Biomed Semantics. 2016 Sep 27;7(1):59. doi: 10.1186/s13326-016-0102-0.

BACKGROUND: The process of discovering new drugs is a lengthy, time-consuming and expensive process. Modern day drug discovery relies heavily on the rapid identification of novel 'targets', usually proteins that can be modulated by small molecule drugs to cure...

A document classifier for medicinal chemistry publications trained on the ChEMBL corpus.

Journal of cheminformatics

Papadatos G, van Westen GJ, Croset S, Santos R, Trubian S, Overington JP.
PMID: 25221627
J Cheminform. 2014 Aug 12;6(1):40. doi: 10.1186/s13321-014-0040-8. eCollection 2014 Dec.

BACKGROUND: The large increase in the number of scientific publications has fuelled a need for semi- and fully automated text mining approaches in order to assist in the triage process, both for individual scientists and also for larger-scale data...

Open Source Drug Discovery: Highly Potent Antimalarial Compounds Derived from the Tres Cantos Arylpyrroles.

ACS central science

Williamson AE, Ylioja PM, Robertson MN, Antonova-Koch Y, Avery V, Baell JB, Batchu H, Batra S, Burrows JN, Bhattacharyya S, Calderon F, Charman SA, Clark J, Crespo B, Dean M, Debbert SL, Delves M, Dennis AS, Deroose F, Duffy S, Fletcher S, Giaever G, Hallyburton I, Gamo FJ, Gebbia M, Guy RK, Hungerford Z, Kirk K, Lafuente-Monasterio MJ, Lee A, Meister S, Nislow C, Overington JP, Papadatos G, Patiny L, Pham J, Ralph SA, Ruecker A, Ryan E, Southan C, Srivastava K, Swain C, Tarnowski MJ, Thomson P, Turner P, Wallace IM, Wells TN, White K, White L, Willis P, Winzeler EA, Wittlin S, Todd MH.
PMID: 27800551
ACS Cent Sci. 2016 Oct 26;2(10):687-701. doi: 10.1021/acscentsci.6b00086. Epub 2016 Sep 14.

The development of new antimalarial compounds remains a pivotal part of the strategy for malaria elimination. Recent large-scale phenotypic screens have provided a wealth of potential starting points for hit-to-lead campaigns. One such public set is explored, employing an...

Showing 1 to 12 of 22 entries