In silico approach in reveal traditional medicine plants pharmacological material basis

Molecular docking, QSAR and ADMET based mining of natural compounds against prime targets of HIV

(2018) Jaykant Vora et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Predicted Biological Activity of Purchasable Chemical Space

(2017) John J. Irwin et al.   Journal of Chemical Information and Modeling

Characterization of stress degradation products of amodiaquine dihydrochloride by liquid chromatography with high-resolution mass spectrometry and prediction of their properties by using ADMET Predictor™

(2017) Vivek Dhiman et al.   JOURNAL OF SEPARATION SCIENCE

PharmMapper 2017 update: a web server for potential drug target identification with a comprehensive target pharmacophore database

(2017) Xia Wang et al.   NUCLEIC ACIDS RESEARCH

MTA1 modulated by miR-30e contributes to epithelial-to-mesenchymal transition in hepatocellular carcinoma through an ErbB2-dependent pathway

(2017) L Deng et al.   ONCOGENE

Danshen-Chuanxiong-Honghua Ameliorates Cerebral Impairment and Improves Spatial Cognitive Deficits after Transient Focal Ischemia and Identification of Active Compounds

(2017) Xianhua Zhang et al.   Frontiers in Pharmacology

Artemisinin, GABA signaling and cell reprogramming: when an old drug meets modern medicine

(2017) Hai-Kun Liu   Science Bulletin

Metabolomics reveals that vine tea (Ampelopsis grossedentata) prevents high-fat-diet-induced metabolism disorder by improving glucose homeostasis in rats

(2017) Wenting Wan et al.   PLoS One

Prediction of Protein Pairs Sharing Common Active Ligands Using Protein Sequence, Structure, and Ligand Similarity

(2016) Yu-Chen Chen et al.   Journal of Chemical Information and Modeling

Water-compatible molecularly imprinted polymers for selective solid phase extraction of dencichine from the aqueous extract of Panax notoginseng

(2016) Wenhua Ji et al.   JOURNAL OF CHROMATOGRAPHY B-ANALYTICAL TECHNOLOGIES IN THE BIOMEDICAL AND LIFE SCIENCES

Identification of compound–protein interactions through the analysis of gene ontology, KEGG enrichment for proteins and molecular fragments of compounds

(2016) Lei Chen et al.   MOLECULAR GENETICS AND GENOMICS

Synthesis and Cytotoxic Activity of Biphenylurea Derivatives Containing Indolin-2-one Moieties

(2016) Wagdy Eldehna et al.   MOLECULES

systemsDock: a web server for network pharmacology-based prediction and analysis

(2016) Kun-Yi Hsin et al.   NUCLEIC ACIDS RESEARCH

UniProt: the universal protein knowledgebase

(2016)   NUCLEIC ACIDS RESEARCH

The BioGRID interaction database: 2017 update

(2016) Andrew Chatr-aryamontri et al.   NUCLEIC ACIDS RESEARCH

KEGG: new perspectives on genomes, pathways, diseases and drugs

(2016) Minoru Kanehisa et al.   NUCLEIC ACIDS RESEARCH

In silico profiling for secondary metabolites from Lepidium meyenii (maca) by the pharmacophore and ligand-shape-based joint approach

(2016) Fan Yi et al.   Chinese Medicine

TM-MC: a database of medicinal materials and chemical compounds in Northeast Asian traditional medicine

(2015) Sang-Kyun Kim et al.   BMC Complementary and Alternative Medicine

In Silico Prescription of Anticancer Drugs to Cohorts of 28 Tumor Types Reveals Targeting Opportunities

(2015) Carlota Rubio-Perez et al.   CANCER CELL

Discovery of Natural Product-Derived 5-HT1A Receptor Binders by Cheminfomatics Modeling of Known Binders, High Throughput Screening and Experimental Validation

(2015) Man Luo et al.   COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING

DOCK 6: Impact of new features and current docking performance

(2015) William J. Allen et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Molecular fingerprint similarity search in virtual screening

(2015) Adrià Cereto-Massagué et al.   METHODS

Molecular Docking and Structure-Based Drug Design Strategies

(2015) Leonardo Ferreira et al.   MOLECULES

Bioactive maca ( Lepidium meyenii ) alkamides are a result of traditional Andean postharvest drying practices

(2015) Eliana Esparza et al.   PHYTOCHEMISTRY

Uncovering pharmacological mechanisms of Wu-tou decoction acting on rheumatoid arthritis through systems approaches: drug-target prediction, network analysis and experimental validation

(2015) Yanqiong Zhang et al.   Scientific Reports

ZDOCK server: interactive docking prediction of protein-protein complexes and symmetric multimers

(2014) B. G. Pierce et al.   BIOINFORMATICS

Decarboxylative Arylation of α-Amino Acids via Photoredox Catalysis: A One-Step Conversion of Biomass to Drug Pharmacophore

(2014) Zhiwei Zuo et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

KEGG-PATH: Kyoto encyclopedia of genes and genomes-based pathway analysis using a path analysis model

(2014) Junli Du et al.   Molecular BioSystems

STRING v10: protein–protein interaction networks, integrated over the tree of life

(2014) Damian Szklarczyk et al.   NUCLEIC ACIDS RESEARCH

TCMSP: a database of systems pharmacology for drug discovery from herbal medicines

(2014) Jinlong Ru et al.   Journal of Cheminformatics

Causal analysis approaches in Ingenuity Pathway Analysis

(2013) Andreas Krämer et al.   BIOINFORMATICS

Platelet P2Y12receptors are involved in the haemostatic effect of notoginsenoside Ft1, a saponin isolated fromPanax notoginseng

(2013) B Gao et al.   BRITISH JOURNAL OF PHARMACOLOGY

Enhancing Molecular Shape Comparison by Weighted Gaussian Functions

(2013) Xin Yan et al.   Journal of Chemical Information and Modeling

The MIntAct project—IntAct as a common curation platform for 11 molecular interaction databases

(2013) Sandra Orchard et al.   NUCLEIC ACIDS RESEARCH

The Reactome pathway knowledgebase

(2013) David Croft et al.   NUCLEIC ACIDS RESEARCH

ZINC: A Free Tool to Discover Chemistry for Biology

(2012) John J. Irwin et al.   Journal of Chemical Information and Modeling

Alkamid database: Chemistry, occurrence and functionality of plant N-alkylamides

(2012) Jente Boonen et al.   JOURNAL OF ETHNOPHARMACOLOGY

From in silico target prediction to multi-target drug design: Current databases, methods and applications

(2011) Alexios Koutsoukas et al.   Journal of Proteomics

The discovery of artemisinin (qinghaosu) and gifts from Chinese medicine

(2011) Youyou Tu   NATURE MEDICINE

Therapeutic target database update 2012: a resource for facilitating target-oriented drug discovery

(2011) F. Zhu et al.   NUCLEIC ACIDS RESEARCH

MINT, the molecular interaction database: 2012 update

(2011) Luana Licata et al.   NUCLEIC ACIDS RESEARCH

TCM Database@Taiwan: The World's Largest Traditional Chinese Medicine Database for Drug Screening In Silico

(2011) Calvin Yu-Chian Chen   PLoS One

Virtual screening with AutoDock: theory and practice

(2010) Sandro Cosconati et al.   Expert Opinion on Drug Discovery

3D-QSAR studies of insecticidal anthranilic diamides as ryanodine receptor activators using CoMFA, CoMSIA and DISCOtech

(2009) Gen-Yan Liu et al.   CHEMOSPHERE

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

(2008) Zhenting Gao et al.   BMC BIOINFORMATICS

Pharmacophore-Based Virtual Screening

(2008) Hongmao Sun   CURRENT MEDICINAL CHEMISTRY

Exploiting Structure–Activity Relationships in Docking

(2008) David C. Sullivan et al.   Journal of Chemical Information and Modeling

Human Protein Reference Database--2009 update

(2008) T. S. Keshava Prasad et al.   NUCLEIC ACIDS RESEARCH

GeneMANIA: a real-time multiple association network integration algorithm for predicting gene function

(2008) Sara Mostafavi et al.   GENOME BIOLOGY