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条
1.
Machine
Learning
Method
s to Predict Density Functional Theory B3LYP Energies of HOMO and LUMO Orbitals
作者:
Florbela Pereira
;
Kaixia Xiao
;
Diogo A. R. S. Latino
;
Chengcheng Wu
;
Qingyou Zhang
;
Joao Aires-de-Sousa
刊名:Journal of Chemical Information and Modeling
出版年:2017
2.
Profiling Prediction of Kinase Inhibitors: Toward the Virtual Assay
作者:
Benjamin Merget
;
Samo Turk
;
Sameh Eid
;
Friedrich Rippmann
;
Simone Fulle
刊名:Journal of Medicinal Chemistry
出版年:2017
3.
In Silico Calculation of Infinite Dilution Activity Coefficients of Molecular Solutes in Ionic Liquids: Critical Review of Current
Method
s and New Models
Based
on Three
Machine
Learning
Algorithms
作者:
Kamil Paduszyński
刊名:Journal of Chemical Information and Modeling
出版年:2016
4.
Predicting Ovarian Cancer Patients’ Clinical Response to Platinum-
Based
Chemotherapy by Their Tumor Proteomic Signatures
作者:
Kun-Hsing Yu
;
Douglas A. Levine
;
Hui Zhang
;
Daniel W. Chan
;
Zhen Zhang
;
Michael Snyder
刊名:Journal of Proteome Research
出版年:2016
5.
Metabolic Profiling and Classification of Propolis Samples from Southern Brazil: An NMR-
Based
Platform Coupled with
Machine
Learning
作者:
Marcelo Maraschin
;
Amélia Somensi-Zeggio
;
Simone K. Oliveira
;
Shirley Kuhnen
;
Maíra M. Tomazzoli
;
Josiane C. Raguzzoni
;
Ana C. M. Zeri
;
Rafael Carreira
;
Sara Correia
;
Christopher Costa
;
Miguel Rocha
刊名:Journal of Natural Products
出版年:2016
6.
Mass-Spectrometry-
Based
Proteomics Reveals Organ-Specific Expression Patterns To Be Used as Forensic Evidence
作者:
Sascha Dammeier
;
Sven Nahnsen
;
Johannes Veit
;
Frank Wehner
;
Marius Ueffing
;
Oliver Kohlbacher
刊名:Journal of Proteome Research
出版年:2016
7.
Machine
Learning
Based
Dimensionality Reduction Facilitates Ligand Diffusion Paths Assessment: A Case of Cytochrome P450cam
作者:
J. Rydzewski
;
W. Nowak
刊名:Journal of Chemical Theory and Computation
出版年:2016
8.
Multistep Reaction
Based
De Novo Drug Design: Generating Synthetically Feasible Design Ideas
作者:
Brian B. Masek
;
David S. Baker
;
Roman J. Dorfman
;
Karen DuBrucq
;
Victoria C. Francis
;
Stephan Nagy
;
Bree L. Richey
;
Farhad Soltanshahi
刊名:Journal of Chemical Information and Modeling
出版年:2016
9.
Fragment-
Based
Analysis of Ligand Dockings Improves Classification of Actives
作者:
Richard K. Belew
;
Stefano Forli
;
David S. Goodsell
;
T. J. O’Donnell
;
Arthur J. Olson
刊名:Journal of Chemical Information and Modeling
出版年:2016
10.
Applications of Deep
Learning
in Biomedicine
作者:
Polina Mamoshina
;
Armando Vieira
;
Evgeny Putin
;
Alex Zhavoronkov
刊名:Molecular Pharmaceutics
出版年:2016
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