Zobrazeno 1 - 10
of 19
pro vyhledávání: '"Inaki Morao"'
Autor:
Tim James, Inaki Morao, Alexander Heifetz, Michelle Southey, Dmitri G. Fedorov, Michael J. Bodkin, Andrea Townsend-Nicholson, Peter V. Coveney, Kostas Papadopoulos
Publikováno v:
Recent Advances of the Fragment Molecular Orbital Method ISBN: 9789811592348
There has been a long history of fruitful cooperation between academia and the pharmaceutical industry, with the primary beneficiary of this interaction being, of course, the public. Since the middle of the last century, the drug discovery process ha
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3069b9b86aa98ae45522141208a01a85
https://doi.org/10.1007/978-981-15-9235-5_15
https://doi.org/10.1007/978-981-15-9235-5_15
Publikováno v:
Methods in molecular biology (Clifton, N.J.). 2114
The accurate evaluation of receptor-ligand interactions is an essential part of rational drug design. While quantum mechanical (QM) methods have been a promising means by which to achieve this, traditional QM is not applicable for large biological sy
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::ef12fc77ac855c1f274b5d68bd1b731e
https://pubmed.ncbi.nlm.nih.gov/32016891
https://pubmed.ncbi.nlm.nih.gov/32016891
Autor:
Alexander, Heifetz, Tim, James, Michelle, Southey, Inaki, Morao, Dmitri G, Fedorov, Mike J, Bodkin, Andrea, Townsend-Nicholson
Publikováno v:
Methods in molecular biology (Clifton, N.J.). 2114
G-protein-coupled receptors (GPCRs) have enormous physiological and biomedical importance, and therefore it is not surprising that they are the targets of many prescribed drugs. Further progress in GPCR drug discovery is highly dependent on the avail
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::8f4923e5944f5749dbf6e65933b3a7f3
https://pubmed.ncbi.nlm.nih.gov/32016893
https://pubmed.ncbi.nlm.nih.gov/32016893
Publikováno v:
Methods in Molecular Biology ISBN: 9781071602812
The accurate evaluation of receptor-ligand interactions is an essential part of rational drug design. While quantum mechanical (QM) methods have been a promising means by which to achieve this, traditional QM is not applicable for large biological sy
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2e81aa0525758747992299e5fca81f84
https://doi.org/10.1007/978-1-0716-0282-9_9
https://doi.org/10.1007/978-1-0716-0282-9_9
Autor:
Tim James, Michelle Southey, M. Madan Babu, Matteo Aldeghi, Inaki Morao, Alexander Heifetz, Michael J. Bodkin, Andrea Townsend-Nicholson, Dmitri G. Fedorov
Publikováno v:
Journal of Chemical Theory and Computation
G-protein coupled receptors (GPCRs) are the largest superfamily of membrane proteins, regulating almost every aspect of cellular activity and serving as key targets for drug discovery. We have identified an accurate and reliable computational method
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::74a580932fb50fe4a0b69ffe6f2925b0
Autor:
Inaki Morao, Nojood A. Altwaijry, Andrea Townsend-Nicholson, Andrew Potterton, Alexander Heifetz
Publikováno v:
Current Opinion in Structural Biology
There has been a recent and prolific expansion in the number of GPCR crystal structures being solved: in both active and inactive forms and in complex with ligand, with G protein and with each other. Despite this, there is relatively little experimen
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::cb8c10ca57dc286545ec6c4abf752c3d
Autor:
Alexander, Heifetz, Michelle, Southey, Inaki, Morao, Andrea, Townsend-Nicholson, Mike J, Bodkin
Publikováno v:
Methods in molecular biology (Clifton, N.J.). 1705
GPCR modeling approaches are widely used in the hit-to-lead (H2L) and lead optimization (LO) stages of drug discovery. The aims of these modeling approaches are to predict the 3D structures of the receptor-ligand complexes, to explore the key interac
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::671852008e9d402bb1eb5638e81c056a
https://pubmed.ncbi.nlm.nih.gov/29188574
https://pubmed.ncbi.nlm.nih.gov/29188574
Autor:
Ewa I, Chudyk, Laurie, Sarrat, Matteo, Aldeghi, Dmitri G, Fedorov, Mike J, Bodkin, Tim, James, Michelle, Southey, Roger, Robinson, Inaki, Morao, Alexander, Heifetz
Publikováno v:
Methods in molecular biology (Clifton, N.J.). 1705
The understanding of binding interactions between any protein and a small molecule plays a key role in the rationalization of affinity and selectivity. It is essential for an efficient structure-based drug design (SBDD) process. FMO enables ab initio
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::0fb9bd9bc4e24cb6df1f361dce6f3e9f
https://pubmed.ncbi.nlm.nih.gov/29188563
https://pubmed.ncbi.nlm.nih.gov/29188563
Autor:
Ewa I. Chudyk, Laurie Sarrat, Matteo Aldeghi, Dmitri G. Fedorov, Mike J. Bodkin, Tim James, Michelle Southey, Roger Robinson, Inaki Morao, Alexander Heifetz
Publikováno v:
Methods in Molecular Biology ISBN: 9781493974641
G-protein-coupled receptors (GPCRs) have enormous physiological and biomedical importance, and therefore it is not surprising that they are the targets of many prescribed drugs. Further progress in GPCR drug discovery is highly dependent on the avail
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0bed0a9e61cc907dfc05b9a1e93d9f11
https://doi.org/10.1007/978-1-4939-7465-8_8
https://doi.org/10.1007/978-1-4939-7465-8_8
Autor:
Michael J. Bodkin, Michelle Southey, Alexander Heifetz, Inaki Morao, Andrea Townsend-Nicholson
Publikováno v:
Methods in Molecular Biology
Methods in Molecular Biology-Computational Methods for GPCR Drug Discovery
Methods in Molecular Biology ISBN: 9781493974641
Methods in Molecular Biology-Computational Methods for GPCR Drug Discovery
Methods in Molecular Biology ISBN: 9781493974641
GPCR modeling approaches are widely used in the hit-to-lead (H2L) and lead optimization (LO) stages of drug discovery. The aims of these modeling approaches are to predict the 3D structures of the receptor-ligand complexes, to explore the key interac
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fb2d367598707cec67c480c0962bc493