Using reverse docking for target identification and its applications for drug discovery

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(2018)   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS

Improvements, trends, and new ideas in molecular docking: 2012-2013 in review

(2015) Elizabeth Yuriev et al.   JOURNAL OF MOLECULAR RECOGNITION

Ophiobolin O Isolated from Aspergillus ustus Induces G1 Arrest of MCF-7 Cells through Interaction with AKT/GSK3β/Cyclin D1 Signaling

(2015) Cuiting Lv et al.   Marine Drugs

In silico identification of targets for a novel scaffold, 2-thiazolylimino-5-benzylidin-thiazolidin-4-one

(2015) Poornima Iyer et al.   MOLECULAR DIVERSITY

ChEMBL web services: streamlining access to drug discovery data and utilities

(2015) Mark Davies et al.   NUCLEIC ACIDS RESEARCH

Therapeutic target database update 2016: enriched resource for bench to clinical drug target and targeted pathway information

(2015) Hong Yang et al.   NUCLEIC ACIDS RESEARCH

PubChem Substance and Compound databases

(2015) Sunghwan Kim et al.   NUCLEIC ACIDS RESEARCH

AutoDockFR: Advances in Protein-Ligand Docking with Explicitly Specified Binding Site Flexibility

(2015) Pradeep Anand Ravindranath et al.   PLoS Computational Biology

Expression Profiling Identifies Bezafibrate as Potential Therapeutic Drug for Lung Adenocarcinoma

(2015) Xinyan Liu et al.   Journal of Cancer

“Old Friends in New Guise”: Exploiting Privileged Structures for Scaffold Re-Evolution/Refining

(2014) Yu'ning Song et al.   COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING

Facing the Challenges of Structure-Based Target Prediction by Inverse Virtual Screening

(2014) Karen T. Schomburg et al.   Journal of Chemical Information and Modeling

Insights into mechanism of anticancer activity of pentacyclic oxindole alkaloids of Uncaria tomentosa by means of a computational reverse virtual screening and molecular docking approach

(2014) Paweł Kozielewicz et al.   MONATSHEFTE FUR CHEMIE

sc-PDB: a 3D-database of ligandable binding sites—10 years on

(2014) Jérémy Desaphy et al.   NUCLEIC ACIDS RESEARCH

Calmodulin as a Potential Target by Which Berberine Induces Cell Cycle Arrest in Human Hepatoma Bel7402 Cells

(2013) Chao Ma et al.   Chemical Biology & Drug Design

A combined molecular docking-based and pharmacophore-based target prediction strategy with a probabilistic fusion method for target ranking

(2013) Guo-Bo Li et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Target identification and mechanism of action in chemical biology and drug discovery

(2013) Monica Schenone et al.   Nature Chemical Biology

Target fishing and docking studies of the novel derivatives of aryl-aminopyridines with potential anticancer activity

(2012) Slavica Erić et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Searching for transcription factor binding sites in vector spaces

(2012) Chih Lee et al.   BMC BIOINFORMATICS

Pathway-pathway network-based study of the therapeutic mechanisms by which salvianolic acid B regulates cardiovascular diseases

(2012) Li Ye et al.   CHINESE SCIENCE BULLETIN

Proteomic characterization of the possible molecular targets of pyrrolizidine alkaloid isoline-induced hepatotoxicity

(2012) Zai-yong Wang et al.   ENVIRONMENTAL TOXICOLOGY AND PHARMACOLOGY

Virtual Target Screening: Validation Using Kinase Inhibitors

(2012) Daniel N. Santiago et al.   Journal of Chemical Information and Modeling

idTarget: a web server for identifying protein targets of small chemical molecules with robust scoring functions and a divide-and-conquer docking approach

(2012) Jui-Chih Wang et al.   NUCLEIC ACIDS RESEARCH

Computational Modeling-Based Discovery of Novel Classes of Anti-Inflammatory Drugs That Target Lanthionine Synthetase C-Like Protein 2

(2012) Pinyi Lu et al.   PLoS One

Correction: Peg Precipitation Coupled with Chromatography is a New and Sufficient Method for the Purification of Botulinum Neurotoxin Type B

(2012) Yao Zhao et al.   PLoS One

A Comparative Reverse Docking Strategy to Identify Potential Antineoplastic Targets of Tea Functional Components and Binding Mode

(2011) Rong Zheng et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

DRAR-CPI: a server for identifying drug repositioning potential and adverse drug reactions via the chemical–protein interactome

(2011) Heng Luo et al.   NUCLEIC ACIDS RESEARCH

Identification of Molecular Target Proteins in Berberine-treated Cervix Adenocarcinoma HeLa Cells by Proteomic and Bioinformatic Analyses

(2011) Binan Lu et al.   PHYTOTHERAPY RESEARCH

Clarifying the signal network of salvianolic acid B using proteomic assay and bioinformatic analysis

(2011) Li-Xing Feng et al.   PROTEOMICS

Insight into potential toxicity mechanisms of melamine: An in silico study

(2011) Chao Ma et al.   TOXICOLOGY

Fast and effective identification of the bioactive compounds and their targets from medicinal plants via computational chemical biology approach

(2011) Shoude Zhang et al.   MedChemComm

Theoretical targets for TCDD: A bioinformatics approach

(2010) Jesús Olivero-Verbel et al.   CHEMOSPHERE

Structure-Based Approaches to Target Fishing and Ligand Profiling

(2010) Didier Rognan   Molecular Informatics

fpocket: online tools for protein ensemble pocket detection and tracking

(2010) P. Schmidtke et al.   NUCLEIC ACIDS RESEARCH

PharmMapper server: a web server for potential drug target identification using pharmacophore mapping approach

(2010) Xiaofeng Liu et al.   NUCLEIC ACIDS RESEARCH

Cytotoxicity of berberine on human cervical carcinoma HeLa cells through mitochondria, death receptor and MAPK pathways, and in-silico drug-target prediction

(2010) Binan Lu et al.   TOXICOLOGY IN VITRO

[6]-Gingerol Suppresses Colon Cancer Growth by Targeting Leukotriene A4 Hydrolase

(2009) Chul-Ho Jeong et al.   CANCER RESEARCH

The Universal Protein Resource (UniProt) in 2010

(2009)   NUCLEIC ACIDS RESEARCH

A Statistical Model to Identify Differentially Expressed Proteins in 2D PAGE Gels

(2009) Steven H. Wu et al.   PLoS Computational Biology

PDTD: a web-accessible protein database for drug target identification

(2008) Zhenting Gao et al.   BMC BIOINFORMATICS

Ranking Targets in Structure-Based Virtual Screening of Three-Dimensional Protein Libraries: Methods and Problems

(2008) Esther Kellenberger et al.   Journal of Chemical Information and Modeling

Database of traditional Chinese medicine and its application to studies of mechanism and to prescription validation

(2006) X Chen et al.   BRITISH JOURNAL OF PHARMACOLOGY