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Ke-Jia Wu et al.
MOLECULES (2019)
Generative Recurrent Networks for De Novo Drug Design
Anvita Gupta et al.
MOLECULAR INFORMATICS (2018)
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Marwin H. S. Segler et al.
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Marinka Zitnik et al.
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Rajiv Gandhi Govindaraj et al.
BMC BIOINFORMATICS (2018)
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Christopher J. Gerry et al.
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DeepSite: protein-binding site predictor using 3D-convolutional neural networks
J. Jimenez et al.
BIOINFORMATICS (2017)
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Stephanie Heinzlmeir et al.
CHEMMEDCHEM (2017)
Predicting Ligand Binding Sites on Protein Surfaces by 3-Dimensional Probability Density Distributions of Interacting Atoms
Jhih-Wei Jian et al.
PLOS ONE (2016)
The structure of a dual-specificity tyrosine phosphorylation-regulated kinase 1A-PKC412 complex reveals disulfide-bridge formation with the anomalous catalytic loop HRD(HCD) cysteine
Marina Alexeeva et al.
ACTA CRYSTALLOGRAPHICA SECTION D-STRUCTURAL BIOLOGY (2015)
A Review of Methods Available to Estimate Solvent-Accessible Surface Areas of Soluble Proteins in the Folded and Unfolded States
Syed Ausaf Ali et al.
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Takeshi Kawabata et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2014)
eFindSite: Improved prediction of ligand binding sites in protein models using meta-threading, machine learning and auxiliary ligands
Michal Brylinski et al.
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2013)
PubChem's BioAssay Database
Yanli Wang et al.
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Principles of early drug discovery
J. P. Hughes et al.
BRITISH JOURNAL OF PHARMACOLOGY (2011)
PocketAlign A Novel Algorithm for Aligning Binding Sites in Protein Structures
Kalidas Yeturu et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2011)
Build-Up Algorithm for Atomic Correspondence between Chemical Structures
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JOURNAL OF CHEMICAL INFORMATION AND MODELING (2011)
How significant is a protein structure similarity with TM-score=0.5?
Jinrui Xu et al.
BIOINFORMATICS (2010)
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Pierre Baldi et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2010)
The Crystal Structure of the Active Form of the C-Terminal Kinase Domain of Mitogen- and Stress-Activated Protein Kinase 1
Margarita Malakhova et al.
JOURNAL OF MOLECULAR BIOLOGY (2010)
Methods of calculating protein hydrophobicity and their application in developing correlations to predict hydrophobic interaction chromatography retention
Andrea Mahn et al.
JOURNAL OF CHROMATOGRAPHY A (2009)
Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributions
Peter Ertl et al.
JOURNAL OF CHEMINFORMATICS (2009)
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Michal Brylinski et al.
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The multikinase inhibitor midostaurin (PKC412A) lacks activity in metastatic melanoma: a phase IIA clinical and biologic study
M. J. Millward et al.
BRITISH JOURNAL OF CANCER (2006)
Protein sequence entropy is closely related to packing density and hydrophobicity
H Liao et al.
PROTEIN ENGINEERING DESIGN & SELECTION (2005)
ZINC - A free database of commercially available compounds for virtual screening
JJ Irwin et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2005)
TM-align: a protein structure alignment algorithm based on the TM-score
Y Zhang et al.
NUCLEIC ACIDS RESEARCH (2005)
A phase I trial of daily oral 4′-N-benzoyl-staurosporine in combination with protracted continuous infusion 5-fluorouracil in patients with advanced solid malignancies
JP Eder et al.
INVESTIGATIONAL NEW DRUGS (2004)
Scoring function for automated assessment of protein structure template quality
Y Zhang et al.
PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS (2004)
Mechanisms of tamoxifen resistance: Increased estrogen receptor-HER2/neu cross-talk in ER/HER2-positive breast cancer
J Shou et al.
JNCI-JOURNAL OF THE NATIONAL CANCER INSTITUTE (2004)
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