Open Babel: An open chemical toolbox
Noel M. O'Boyle,
M. Banck,
Craig A. James,
Chris Morley,
T. Vandermeersch,
G. Hutchison
|
12 |
2011 |
12
2011
|
Avogadro: an advanced semantic chemical editor, visualization, and analysis platform
M. Hanwell,
D. Curtis,
David C. Lonie,
T. Vandermeersch,
E. Zurek,
G. Hutchison
|
12 |
2012 |
12
2012
|
TCMSP: a database of systems pharmacology for drug discovery from herbal medicines
14 auth.
Jinlong Ru,
Peng Li,
Jinan Wang,
W. Zhou,
Bohui Li,
Chao Huang,
Pidong Li,
Zihu Guo,
W. Tao,
Yinfeng Yang,
...
Xue Xu,
Yan Li,
Yonghua Wang,
Ling Yang
|
11 |
2014 |
11
2014
|
Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributions
P. Ertl,
A. Schuffenhauer
|
10 |
2009 |
10
2009
|
Why is Tanimoto index an appropriate choice for fingerprint-based similarity calculations?
D. Bajusz,
Anita Rácz,
K. Héberger
|
10 |
2015 |
10
2015
|
ClassyFire: automated chemical classification with a comprehensive, computable taxonomy
12 auth.
Yannick Djoumbou,
Roman Eisner,
Craig Knox,
L. Chepelev,
Janna Hastings,
Gareth Owen,
...
E. Fahy,
C. Steinbeck,
S. Subramanian,
Evan E. Bolton,
R. Greiner,
D. Wishart
|
9 |
2016 |
9
2016
|
Molecular de-novo design through deep reinforcement learning
Marcus Olivecrona,
T. Blaschke,
O. Engkvist,
Hongming Chen
|
9 |
2017 |
9
2017
|
Mordred: a molecular descriptor calculator
H. Moriwaki,
Yu-Shi Tian,
N. Kawashita,
T. Takagi
|
9 |
2018 |
9
2018
|
Cross-validation pitfalls when selecting and assessing regression and classification models
Damjan Krstajic,
L. Buturovic,
D. Leahy,
Simon Thomas
|
9 |
2014 |
9
2014
|
MetFrag relaunched: incorporating strategies beyond in silico fragmentation
Christoph Ruttkies,
Emma L. Schymanski,
Sebastian Wolf,
J. Hollender,
S. Neumann
|
9 |
2016 |
9
2016
|
The CompTox Chemistry Dashboard: a community data resource for environmental chemistry
11 auth.
Antony J. Williams,
C. Grulke,
J. Edwards,
Andrew Mceachran,
K. Mansouri,
Nancy C. Baker,
...
G. Patlewicz,
I. Shah,
J. Wambaugh,
R. Judson,
A. Richard
|
9 |
2017 |
9
2017
|
Application of the PM6 semi-empirical method to modeling proteins enhances docking accuracy of AutoDock
Z. Bikádi,
E. Hazai
|
9 |
2009 |
9
2009
|
InChI, the IUPAC International Chemical Identifier
S. Heller,
A. McNaught,
I. Pletnev,
Stephen Stein,
Dmitrii V. Tchekhovskoi
|
9 |
2015 |
9
2015
|
ADMETlab: a platform for systematic ADMET evaluation based on a comprehensively collected ADMET database
8 auth.
Jie Dong,
Ning-Ning Wang,
Zhi-Jiang Yao,
Lin Zhang,
Yan Cheng,
D. Ouyang,
...
Aiping Lu,
Dongsheng Cao
|
9 |
2018 |
9
2018
|
Organization of GC/MS and LC/MS metabolomics data into chemical libraries
Corey D. DeHaven,
A. M. Evans,
Hongping Dai,
Kay A. Lawton
|
9 |
2010 |
9
2010
|
Could graph neural networks learn better molecular representation for drug discovery? A comparison study of descriptor-based and graph-based models
10 auth.
Dejun Jiang,
Zhenxing Wu,
Chang-Yu Hsieh,
Guangyong Chen,
B. Liao,
Zhe Wang,
...
Chao Shen,
Dongsheng Cao,
Jian Wu,
Tingjun Hou
|
8 |
2020 |
8
2020
|
