相关参考文献
注意：仅列出部分参考文献，下载原文获取全部文献信息。Biomolecular Reaction and Interaction Dynamics Global Environment (BRIDGE)
Tharindu Senapathi et al.
BIOINFORMATICS (2019)
Ultra-large library docking for discovering new chemotypes
Jiankun Lyu et al.
NATURE (2019)
Therapeutic target database update 2018: enriched resource for facilitating bench-to-clinic research of targeted therapeutics
Ying Hong Li et al.
NUCLEIC ACIDS RESEARCH (2018)
NGL viewer: web-based molecular graphics for large complexes
Alexander S. Rose et al.
BIOINFORMATICS (2018)
Bioconda: sustainable and comprehensive software distribution for the life sciences
Bjoern Gruening et al.
NATURE METHODS (2018)
Mordred: a molecular descriptor calculator
Hirotomo Moriwaki et al.
JOURNAL OF CHEMINFORMATICS (2018)
Community-Driven Data Analysis Training for Biology
Berenice Batut et al.
CELL SYSTEMS (2018)
The ChEMBL database in 2017
Anna Gaulton et al.
NUCLEIC ACIDS RESEARCH (2017)
Create, run, share, publish, and reference your LC-MS, FIA-MS, GC-MS, and NMR data analysis workflows with the Workflow4Metabolomics 3.0 Galaxy online infrastructure for metabolomics
Yann Guitton et al.
INTERNATIONAL JOURNAL OF BIOCHEMISTRY & CELL BIOLOGY (2017)
The Chemistry Development Kit (CDK) v2.0: atom typing, depiction, molecular formulas, and substructure searching
Egon L. Willighagen et al.
JOURNAL OF CHEMINFORMATICS (2017)
Ten simple rules for making research software more robust
Morgan Taschuk et al.
PLOS COMPUTATIONAL BIOLOGY (2017)
Singularity: Scientific containers for mobility of compute
Gregory M. Kurtzer et al.
PLOS ONE (2017)
PubChem Substance and Compound databases
Sunghwan Kim et al.
NUCLEIC ACIDS RESEARCH (2016)
The Galaxy platform for accessible, reproducible and collaborative biomedical analyses: 2016 update
Enis Afgan et al.
NUCLEIC ACIDS RESEARCH (2016)
ZINC 15-Ligand Discovery for Everyone
Teague Sterling et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2015)
Virtual screening strategies: Recent advances in the identification and design of anti-cancer agents
Vikash Kumar et al.
METHODS (2015)
rDock: A Fast, Versatile and Open Source Program for Docking Ligands to Proteins and Nucleic Acids
Sergio Ruiz-Carmona et al.
PLOS COMPUTATIONAL BIOLOGY (2014)
Dissemination of scientific software with Galaxy ToolShed
Daniel Blankenberg et al.
GENOME BIOLOGY (2014)
KNIME-CDK: Workflow-driven cheminformatics
Stephan Beisken et al.
BMC BIOINFORMATICS (2013)
The FPS fingerprint format and chemfp toolkit
Andrew Dalke
Journal of Cheminformatics (2013)
Scientific workflow systems: Pipeline Pilot and KNIME
Wendy A. Warr
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2012)
PSI4: an open-source ab initio electronic structure program
Justin M. Turney et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)
PaDEL-Descriptor: An Open Source Software to Calculate Molecular Descriptors and Fingerprints
Chun Wei Yap
JOURNAL OF COMPUTATIONAL CHEMISTRY (2011)
Software News and Updates MDAnalysis: A Toolkit for the Analysis of Molecular Dynamics Simulations
Naveen Michaud-Agrawal et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2011)
Structure and function of an irreversible agonist-β2 adrenoceptor complex
Daniel M. Rosenbaum et al.
NATURE (2011)
Open Babel: An open chemical toolbox
Noel M. O'Boyle et al.
JOURNAL OF CHEMINFORMATICS (2011)
Fpocket: An open source platform for ligand pocket detection
Vincent Le Guilloux et al.
BMC BIOINFORMATICS (2009)
Protein-ligand docking: Current status and future challenges
Sergio Filipe Sousa et al.
PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS (2006)
The identification, synthesis, protein crystal structure and in vitro biochemical evaluation of a new 3,4-diarylpyrazole class of Hsp90 inhibitors
KMJ Cheung et al.
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS (2005)
分享论文
