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Toward in silico structure-based ADMET prediction in drug discovery

Gautier Moroy, Virginie Y. Martiny, Philippe Vayer, Bruno O. Villoutreix, Maria A. Miteva
2012 Drug Discovery Today  
Quantitative structure-activity relationship (QSAR) methods and related approaches have been used to investigate the molecular features that influence the absorption, distribution, metabolism, excretion and toxicity (ADMET) of drugs. As the three-dimensional structures of several major ADMET proteins become available, structure-based (docking-scoring) computations can be carried out to complement or to go beyond QSAR studies. Applying docking-scoring methods to ADMET proteins is a challenging
more » ... ocess because they usually have a large and flexible binding cavity; however, promising results relating to metabolizing enzymes have been reported. After reviewing current trends in the field we applied structure-based methods in the context of receptor flexibility in a case study involving the phase II metabolizing sulfotransferases. Overall, the explored concepts and results suggested that structure-based ADMET profiling will probably join the mainstream during the coming years. Reviews INFORMATICS Corresponding author:. Miteva, M.A. (maria.miteva@univ-paris-diderot.fr) 44 www.drugdiscoverytoday.com
doi:10.1016/j.drudis.2011.10.023 pmid:22056716 fatcat:jiela55gcra6zpwhsbttc7d64i

In Silico Mechanistic Profiling to Probe Small Molecule Binding to Sulfotransferases

Virginie Y. Martiny, Pablo Carbonell, David Lagorce, Bruno O. Villoutreix, Gautier Moroy, Maria A. Miteva, Daniel S. Sem
2013 PLoS ONE  
For SULT1A1, the grid size was of 24 Å for the three X, Y, Z axes and the center coordinates were set to 22.979, 105.852 and 57.607.  ...  For SULT1A3, the grid size was of 26 Å, 24 Å and 30 Å for the three X, Y, Z axes, respectively, and the center coordinates were set to 56.936, 120.268 and -0.116.  ... 
doi:10.1371/journal.pone.0073587 pmid:24039991 pmcid:PMC3765257 fatcat:nuh4s5jcnncyrk3vwglvkfwqla

Integrated structure- and ligand-basedin silicoapproach to predict inhibition of cytochrome P450 2D6

Virginie Y. Martiny, Pablo Carbonell, Florent Chevillard, Gautier Moroy, Arnaud B. Nicot, Philippe Vayer, Bruno O. Villoutreix, Maria A. Miteva
2015 Bioinformatics  
., 2007; Martiny and Miteva, 2013) with more than a hundred of allelic variants (Sim and Ingelman-Sundberg, 2010) leading to poor, intermediate, extensive or ultra-rapid metabolism that can render the  ... 
doi:10.1093/bioinformatics/btv486 pmid:26315915 fatcat:wtbuobphbfdhjgrypmc5caibdq

XII. Kalendar and List of Obits Observed in S. Paul's Cathedral, taken from the Statuta Majora, a Manuscript of the time of Richard II

1881 Camden New Series  
Mildrede [virginis Augusti Kenelmi Martyris Arnulphi Episcopi Margarete Virginis Praxedis Virginis Marie Magdalene Apollinaris Martiris Christine Virginis. | _ v lgma Jacdbi Apostoli.  ...  Virginia [ginis Purificacionis Seate Vir- Blasii Episcopi et Martiris Agathe Virginia Vedasti et Amandi Scolastice Virginis Valentini Martiris Juliane Virginis et Mar- gins Cathedra Petri  ... 
doi:10.1017/s2042170200006562 fatcat:zra5bfrwb5gtnaf3q4fvophch4

Page 371 of Acta Apostolicae Sedis Vol. 11, Issue 11 [page]

1919 Acta Apostolicae Sedis  
His fretus, cum venerabilis frater Petrus Rocamora y Garcia, episcopus Derthusensium, Nos sup- plicibus votis rogaverit, ut praelaudatae ecclesiae Cathedrali Derthu- sensi titulum ac privilegia Basilicae  ...  etiam iuvat prae ceteris de Aragoniae Regni successione habitis, celeberrimam Synodum in Cathedrali Derthusensi Aede fuisse coactam saeculo deci- moquinto, ad schisma occidentis legitime definiendum, cui Martini  ... 

Author Index - Index des auteurs

2004 Canadian mathematical bulletin  
See Virginie Charette 417 Junqiang, Han See Niu Pengcheng K 553 Kerr, David A Geometric Approach to Voiculescu-Brown Entropy 38 Khalkhali, M., B.  ...  On Maximal k-Sections and Related Common Transversals of Convex Bodies 49 Makhmutov, Shamil See Mikael Lindström 246 Martini, Horst See Endre Makai, Jr.  ... 
doi:10.4153/cmb-2004-061-7 fatcat:2m36us7iyja3tpbnext3lclwyu

Page 625 of National Union Catalog Vol. 157, Issue [page]

1942 National Union Catalog  
-p.: Deuteches mittelalter ; kritische studientexte Bitere deutsche geschichtskunde (Monuments Vita Vita Lymburgse virginis see Vita Liutbirgee virginis. ac#@2277 “Laer ok Vita Meinwerci episcopi paderbornensis  ...  Y. Pub. Libr. tei Library of Congress (DD8.M&3} 3; Vite Meriadoci see Historia Meriadoci. Vita Polycarpi see Pionius, gupposed author. Vita Polycarpi.  ... 

Page 140 of Monumenta Germaniae Historica Vol. , Issue [page]

1909 Monumenta Germaniae Historica  
Marie neenon beati Martini dıvorum pred« y m 4 cessorum nostrorum vestiels ıinherentes, suprascrıptam concessionem sıve donacıonem et transiacıont 4 thelonei sıeut ıacet de verbo ad verbum ratam habentes  ...  predietus venerabilis Petri sancete Moguntine sed archiepiscopi saeri imperii per Germaniam archicancellarli prineipis nostri karissimi supplicaeionibu nelinati ad honorem Dei omnipotentis et gloriose virginis  ... 

Materiały do historii altarystów kościoła Mariackiego w Krakowie w średniowieczu. Część 1: Kalendarz i nekrolog oraz katalog altarystów i benefaktorów

Bożenna Wyrozumska, Marcin Starzyński
2019 Roczniki Historyczne  
S t a r z y ń s k i, Najstarszy dokument hebrajski na ziemiach polskich (1485) Długopolski 23 .  ...  Octava sancti Martini 19 VI A XIII Kl. Sancte Elisabeth 20 B XII Kl.  ... 
doi:10.12775/rh.2018.10 fatcat:4fxphk763bgmvk53o62wcjbwha

Martin de León († 1203) et la culture scolaire ultra‑pyrénéenne. Les Sentences de Pierre Lombard dans la

Amélie De las Heras
2014 Memini  
Ad quod dici potest Christum filium Virginis esse natura vel naturaliter et gratia ; nec tamen adoptivus filius Virginis est, quia non per adoptionem, sed per unionem filius Virginis esse dicitur.  ...  Si ergo gratia filius Virginis est, adoptivus filius esse videtur : ut idem sit naturalis filius Patris, et adoptivus filius Virginis.  ... 
doi:10.4000/memini.736 fatcat:dmbuaujobrfw3avwbfgeep4mrq

Korte Mededeelingen

G.G. Calkoen
1918 Oud-Holland  
,Item prima Julii I6Iglapicidae C o 1 y n s et Gerardo Martini cementario, cum duobus famulis in muro ante chorum ecclesie nostre conficientibus et rursus obstruentibus foramen, per quod saxum tumbe C  ...  I54II42· "Item solvi W i 1 h e 1 m o d e N o i r d t de Zarcophago novo in duas partes secato ad statuas Uomine Virginis et Imperatoris prope cratem medium cemiterii nostri collocato....."  ... 
doi:10.1163/187501718x00219 fatcat:sigeo7wjgnf37fvuvqpjy7beue

Page 946 of Astronomy and Astrophysics Vol. 298, Issue 3 [page]

1995 Astronomy and Astrophysics  
Akabane, Y. Saito, K. Iwasaki, L.J.  ...  Ferruit, Y. Georgelin, G. Monnet, E. Pécontal, A. Rousset, F. Sayéde Techniques used in the analysis of solar oscillations data from the BiSON (University of Birmingham) network (Mar 29) Y.  ... 

Das Testament des Heinrich von Hirtz, gen. von der Landskron

A. Heuser
1869 Annalen des Historischen Vereins für den Niederrhein  
., woher w ir ditch die Werthangaben der anderen M ünzen entnommen haben. 4) 26 Mark Pagam ent = 2 2 y 3 Lhlr.  ...  t pars d ig iti beati Johannis baptiste, ac reliquie beate Catherine virginis.  ...  Item lego eisdem dominis magnam monstrantiam cum tribus cristallis, comparatam per me pro centum et v ig in ti florenis, in qua recondite sunt reliquie, videlicet de ligno et una spina de corona domini y  ... 
doi:10.7788/annalen-1869-jg03 fatcat:hmc3ctocczc4hl5dr5suictx7y

"Flos campi et lilium convallium". Third Interpretation of the Lily in the Iconography of The Annunciation in Italian Trecento Art from Patristic and Theological Sources

José María Salvador González
2014 Eikón Imago  
Tratado teológco y antología de textos, Madrid, La Editorial Católica, Col.  ...  Virginis Mariae. Sermo V. In Obras de San.  ... 
doi:10.5209/eiko.73389 fatcat:5zjbbtyywjfxpdrwttqbns3t2y

Das Lütticher Stift St. Martin und dessen Güter und Einkünfte am Rhein

Winand Virnich
1879 Annalen des Historischen Vereins für den Niederrhein  
Actum est istud in die Nativitatis beate Marie Virginis.  ...  Datum Viterbii, Y idus Decembris Pontificatus nostri anno Lambertus miles de Draynstorp meus consanguineus, obligamus nos ecclesie 8.  ... 
doi:10.7788/annalen-1879-jg03 fatcat:mpyeoaqpvfdntpvq6xtbfwrria
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