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15 research outputs found
MOST: most-similar ligand based approach to target prediction
Author
A Bender
A Bender
+48Â more
A Cereto-Massague
A Gaulton
A Lagunin
AE Cleves
Ai-ping Lu
B Lomenick
BW Matthews
C Kramer
Cheng-yuan Lin
D Gfeller
D Gfeller
D Gfeller
D Plewczynski
D Rogers
E Lounkine
E Viayna
F Mohd Fauzi
F Pedregosa
Feng-bin Liu
G Fu
G Maggiora
Ge Zhang
H Matter
HF Yu
Hong Mi
JD Storey
L Breiman
L Wang
LH Mervin
Linda L. D. Zhong
Ling Zhao
M Inoue
MB Colovic
MJ Keiser
MJ Keiser
ML Nolan
MS Armstrong
MS Armstrong
MY Park
NM O'Boyle
RM Eglen
SZM Zobir
Tao Huang
TT Tanimoto
Y Benjamini
YC Lo
YC Martin
Zhao-xiang Bian
Publication venue
'Springer Science and Business Media LLC'
Publication date
Field of study
Full text link
Crossref
Nontest Methods to Predict Acute Toxicity: State of the Art for Applications of In Silico Methods
Author
A Cereto-Massague
A Gissi
+18Â more
A Sedykh
AA Toropov
AB Raies
E Walum
EA Blomme
G Patlewicz
HJ Klimisch
I Muegge
I Tsakovska
IC Munro
J Devillers
K Stanton
MTD Cronin
O Nicolotti
R Gonella Diaza
RL Lipnick
S Chavan
W Wolf de
Publication venue
'Springer Science and Business Media LLC'
Publication date
23/06/2018
Field of study
No full text
HAL - Normandie Université
Crossref
Exploring non-linear distance metrics in the structure–activity space: QSAR models for human estrogen receptor
Author
A Cereto-Massague
A Varnek
+20Â more
D Chandler
DM Rotroff
E Pekalska
GM Maggiora
Ilya A. Balabin
J Bajorath
J Bajorath
L Celik
L Celik
L Zhang
LA Cox
M Eklund
MA Sharaf
Mansouri
MO Taha
MS Attene-Ramos
Nigsch
R Guha
Richard S. Judson
RS Judson
Publication venue
'Springer Science and Business Media LLC'
Publication date
Field of study
No full text
Crossref
Prediction of pKa Values for Neutral and Basic Drugs based on Hybrid Artificial Intelligence Methods
Author
A Cereto-Massague
A Chakravorty
+41Â more
A Zafar
AV Onufriev
C Rojas
C Zhang
CR Petersen
F Eckert
F Lombardo
F Luan
F Luan
FN Azad
G Cano
G Sliwoski
GE Tsekouras
HY Yu
I Muegge
J Polanski
JH Jensen
L Li
L Riffault-Valois
L Settimo
L Shen
LP Barron
M Li
M Li
M Petukh
M Shahlaei
MS Li
NN Wang
PS Charifson
S Gebreyohannes
S Romand
S Sahoo
S Taghiyeh
S Yousefinejad
T Fujita
W Zhou
X Wang
XL Zhao
YH Peng
YW Zhou
YX Zhang
Publication venue
'Springer Science and Business Media LLC'
Publication date
Field of study
No full text
Crossref
Comparative analysis of chemical similarity methods for modular natural products with a hypothetical structure enumeration algorithm
Author
A Bender
A Bender
+54Â more
A Cereto-Massague
A Ganesan
A Gaulton
B Over
Brian C. Franczak
BS Moore
C Steinbeck
CA Lipinski
Chris A. Dejong
CT Walsh
CT Walsh
CW Johnston
CW Johnston
D Bajusz
D Rogers
D Vidal
DJ Newman
EE Bolton
FH Vaillancourt
G Hu
G Maggiora
IS Haque
J Clardy
J Duan
J Hert
J Klekota
J Larsson
J Rosen
JA Grant
JD Holliday
JJ Irwin
JL Durant
L Eberhardt
LH Hall
M Feher
M Whittle
MA Koch
MA Skinnider
Michael A. Skinnider
ML Lee
N Salim
Nathan A. Magarvey
P Ertl
P Tiikkainen
P Willett
Paul D. McNicholas
Q Zhang
R Todeschini
S Riniker
S Riniker
SG Rohrer
T Henkel
V Venkatraman
X Chen
Publication venue
'Springer Science and Business Media LLC'
Publication date
Field of study
No full text
Crossref
Directory of Useful Decoys, Enhanced (DUD-E): Better Ligands and Decoys for Better Benchmarking
Author
Apweiler R.
Babaoglu K.
+48Â more
Bemis G. W.
Berman H. M.
Bissantz C.
Brian K. Shoichet
Carlsson J.
Carlsson J.
Cereto-Massague A.
Christofferson A. J.
Enyedy I. J.
Fan H.
Ferrara P.
Ferreira R. S.
Gatica E. A.
Gaulton A.
Gohlke H.
Good A. C.
Graves A. P.
Gruneberg S.
Hawkins P. C.
Hawkins P. C.
Hawkins P. C.
Huang N.
Irwin J. J.
Irwin J. J.
Irwin J. J.
Jain A. N.
Jain A. N.
John. J. Irwin
Kellenberger E.
Kitchen D. B.
Kolb P.
Kuntz I. D.
Mackey M. D.
Michael Carchia
Michael M. Mysinger
Mysinger M. M.
Mysinger M. M.
Pham T. A.
Powers R. A.
Ripphausen P.
Rohrer S. G.
Stahl M.
Teotico D. G.
Tondi D.
Velankar S.
Verdonk M. L.
Vogel S. M.
Wallach I.
Publication venue
'American Chemical Society (ACS)'
Publication date
Field of study
No full text
Crossref
Discovery of non-peptidic small molecule inhibitors of cyclophilin D as neuroprotective agents in Aβ-induced mitochondrial dysfunction
Author
A Ahmed-Belkacem
A Cereto-Massague
+46Â more
A Galat
A Rasola
AC Schinzel
Ae Nim Pae
AP Halestrap
AP Halestrap
Ashwini M. Londhe
Beoung-Geon Park
BR Brooks
D Rogers
DT Lin
E Basso
ER Shore
G Fischer
G Jones
H Du
HJ Kim
HX Guo
Insun Park
J Lee
Jae Yeol Lee
Ji Woong Lim
Jiyoun Lee
JW Liebeschuetz
K Lin
K Loving
KR Valasani
KR Valasani
Kyoung Tai No
M Forte
M Gelin
M Gutierrez-Aguilar
M Peel
MT Ivery
N Takahashi
NK Salam
PR Nath
R Pandey
RBM Schasfoort
S Sun
Sang Min Lim
Seo Yun Jung
SL Dixon
T Nakagawa
TL Davis
V Yurchenko
Publication venue
'Springer Science and Business Media LLC'
Publication date
Field of study
No full text
Crossref
Furan-based benzene mono- and dicarboxylic acid derivatives as multiple inhibitors of the bacterial Mur ligases (MurC–MurF): experimental and computational characterization
Author
A Bouhss
A Cereto-Massague
+60Â more
A Perdih
A Perdih
A Perdih
A Perdih
A Perdih
A Perdih
A Perdih
AE Zoeiby
Andrej Perdih
BR Bochner
CA Smith
CI Bayly
Darko Kocjan
DR Lasko
ED Brown
FM Gribble
FS Lee
G Auger
G Jones
G King
G Wolber
G Wolber
Gerhard Wolber
Hélène Barreteau
I Beis
I SosiÄŤ
J Baell
J Heijenoort van
J Kirchmair
J Marelius
J Ă…qvist
J Ă…qvist
JA Bertrand
JA Bertrand
JJ Emanuele Jr
Kaja Pureber
KR Mariner
LL Silver
LL Silver
M Brvar
M Kotnik
MA Ramirez
Martina Hrast
ME Tanner
MS Anderson
PA Lanzetta
R Sink
Simona GoliÄŤ Grdadolnik
SL McGovern
Stanislav Gobec
T Tomasić
T Tomasić
T Tomašić
Tom Solmajer
W Humphrey
W Sinko
W Vollmer
WD Cornell
WL Jorgensen
Y Xu
Publication venue
'Springer Science and Business Media LLC'
Publication date
Field of study
No full text
Crossref
ChemDes: an integrated web-based platform for molecular descriptor and fingerprint computation
Author
A Cereto-Massague
Ai-Ping Lu
+43Â more
Alex F. Chen
Bai-Chuan Deng
C Nantasenamat
CW Yap
D Cao
D Cao
D Cao
D Cao
D Cao
D Cao
DC Kombo
Dong-Sheng Cao
F Berenger
F Cheng
G Hinselmann
GJP Westen van
H Geppert
H Gonzalez-Diaz
H Strombergsson
Hong-Yu Miao
I Cortes-Ciriano
I Dimitrov
J Gao
Jie Dong
JJP Stewart
JJP Stewart
K Heikamp
K Roy
M Campillos
MJ Keiser
MTH Khan
Ning-Ning Wang
NM O’Boyle
P Willett
R Todeschini
S Dakshanamurthy
S Perot
Shao Liu
VN Viswanadhan
W Lv
Wen-Bin Zeng
Yong-Huan Yun
Z He
Publication venue
'Springer Science and Business Media LLC'
Publication date
Field of study
No full text
Crossref
Comparative Modeling and Benchmarking Data Sets for Human Histone Deacetylases and Sirtuin Families
Author
Apweiler R.
Bauer M. R.
+69Â more
Bemis G. W.
Cereto-Massague A.
Chuang D. M.
Cleves A. E.
de Ruijter A. J.
Dokmanovic M.
Ermias Lemma Tilahun
Eyob Hailu Kebede
Fischer A.
Fournel M.
Gao L.
Gatica E. A.
Gaulton A.
Gayther S. A.
Good A. C.
Guan J. S.
Hassig C. A.
Huang N.
Huhtiniemi T.
Iizuka M.
Irwin J. J.
Irwin J. J.
Jahn A.
Jie Xia
Johnstone R. W.
Kalyaanamoorthy S.
Kelly W. K.
Knipstein J.
Lagarde N.
Larkin M. A.
Liangren Zhang
Mahlknecht U.
Marson C. M.
Marson C. M.
McQuown S. C.
Minucci S.
Mysinger M. M.
Neugebauer R. C.
Nicholls A.
Park H.
Petrella A.
Piekarz R. L.
Price S.
Rivieccio M. A.
Rohrer S. G.
Ropero S.
Saito A.
Salo H. S.
Strahl B. D.
Tang H.
Tanimoto T.
Taunton J.
Terry-Elinor Reid
Tervo A. J.
Tervo A. J.
Uciechowska U.
Vadivelan S.
Vogel S. M.
Wallach I.
Wolffe A. P.
Xia J.
Xiang Simon Wang
Xu K.
Yamagoe S.
Yu C. W.
Zhang Z.
Zhang Z.
Zhao L.
Zhou N.
Publication venue
'American Chemical Society (ACS)'
Publication date
Field of study
No full text
Crossref
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