Finding New Molecular Targets of Familiar Natural Products Using In Silico Target Prediction

Cancer-associated fibroblasts promote prostate tumor growth and progression through upregulation of cholesterol and steroid biosynthesis

(2020) Hannes Neuwirt et al.   Cell Communication and Signaling

Mushroom Tyrosinase-Based Enzyme Inhibition Assays Are Not Suitable for Bioactivity-Guided Fractionation of Extracts

(2019) Fabian Mayr et al.   JOURNAL OF NATURAL PRODUCTS

Advances and Challenges in Computational Target Prediction

(2019) Dominique Sydow et al.   Journal of Chemical Information and Modeling

SwissTargetPrediction: updated data and new features for efficient prediction of protein targets of small molecules

(2019) Antoine Daina et al.   NUCLEIC ACIDS RESEARCH

Various aspects of inflammation in heart failure

(2019) Mieczysław Dutka et al.   HEART FAILURE REVIEWS

The SGLT2 Inhibitor Empagliflozin Ameliorates the Inflammatory Profile in Type 2 Diabetic Patients and Promotes an Antioxidant Response in Leukocytes

(2019) Francesca Iannantuoni et al.   Journal of Clinical Medicine

Canagliflozin exerts anti-inflammatory effects by inhibiting intracellular glucose metabolism and promoting autophagy in immune cells

(2018) Chenke Xu et al.   BIOCHEMICAL PHARMACOLOGY

Medicinal chemistry in drug discovery in big pharma: past, present and future

(2018) Ian B. Campbell et al.   DRUG DISCOVERY TODAY

UniProt: a worldwide hub of protein knowledge

(2018)   NUCLEIC ACIDS RESEARCH

PubChem 2019 update: improved access to chemical data

(2018) Sunghwan Kim et al.   NUCLEIC ACIDS RESEARCH

Anti-inflammatory effects of empagliflozin in patients with type 2 diabetes and insulin resistance

(2018) Sachiko Hattori   Diabetology & Metabolic Syndrome

Direct Cardiac Actions of Sodium Glucose Cotransporter 2 Inhibitors Target Pathogenic Mechanisms Underlying Heart Failure in Diabetic Patients

(2018) Laween Uthman et al.   Frontiers in Physiology

The Reactome Pathway Knowledgebase

(2017) Antonio Fabregat et al.   NUCLEIC ACIDS RESEARCH

Altered CYP19A1 and CYP3A4 Activities Due to Mutations A115V, T142A, Q153R and P284L in the Human P450 Oxidoreductase

(2017) Sameer S. Udhane et al.   Frontiers in Pharmacology

Discovery of Potent Soluble Epoxide Hydrolase (sEH) Inhibitors by Pharmacophore-Based Virtual Screening

(2016) Birgit Waltenberger et al.   Journal of Chemical Information and Modeling

Natural Products as Sources of New Drugs from 1981 to 2014

(2016) David J. Newman et al.   JOURNAL OF NATURAL PRODUCTS

Counting on natural products for drug design

(2016) Tiago Rodrigues et al.   Nature Chemistry

The ChEMBL database in 2017

(2016) Anna Gaulton et al.   NUCLEIC ACIDS RESEARCH

Revealing the Macromolecular Targets of Fragment-Like Natural Products

(2015) Tiago Rodrigues et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Tools for in silico target fishing

(2015) Adrià Cereto-Massagué et al.   METHODS

Elucidation of the molecular mechanism and the efficacyin vivoof a novel 1,4-benzoquinone that inhibits 5-lipoxygenase

(2014) A M Schaible et al.   BRITISH JOURNAL OF PHARMACOLOGY

Multi-target approach for natural products in inflammation

(2014) Andreas Koeberle et al.   DRUG DISCOVERY TODAY

Revealing the macromolecular targets of complex natural products

(2014) Daniel Reker et al.   Nature Chemistry

SwissTargetPrediction: a web server for target prediction of bioactive small molecules

(2014) David Gfeller et al.   NUCLEIC ACIDS RESEARCH

SuperPred: update on drug classification and target prediction

(2014) Janette Nickel et al.   NUCLEIC ACIDS RESEARCH

Shaping the interaction landscape of bioactive molecules

(2013) David Gfeller et al.   BIOINFORMATICS

Computational Drug Repositioning: From Data to Therapeutics

(2013) M R Hurle et al.   CLINICAL PHARMACOLOGY & THERAPEUTICS

Histolocalization and physico-chemical characterization of dihydrochalcones: Insight into the role of apple major flavonoids

(2013) Matthieu Gaucher et al.   PHYTOCHEMISTRY

Large-scale prediction and testing of drug activity on side-effect targets

(2012) Eugen Lounkine et al.   NATURE

Natural chalcones as dual inhibitors of HDACs and NF-κB

(2012) B. ORLIKOVA et al.   ONCOLOGY REPORTS

On the origins of drug polypharmacology

(2012) Xavier Jalencas et al.   MedChemComm

Introduction of an Electron Withdrawing Group on the Hydroxyphenylnaphthol Scaffold Improves the Potency of 17β-Hydroxysteroid Dehydrogenase Type 2 (17β-HSD2) Inhibitors

(2011) Marie Wetzel et al.   JOURNAL OF MEDICINAL CHEMISTRY

Characterization of activity and binding mode of glycyrrhetinic acid derivatives inhibiting 11β-hydroxysteroid dehydrogenase type 2

(2011) Denise V. Kratschmar et al.   JOURNAL OF STEROID BIOCHEMISTRY AND MOLECULAR BIOLOGY

Identification of chemically diverse, novel inhibitors of 17β-hydroxysteroid dehydrogenase type 3 and 5 by pharmacophore-based virtual screening

(2011) Daniela Schuster et al.   JOURNAL OF STEROID BIOCHEMISTRY AND MOLECULAR BIOLOGY

SuperTarget goes quantitative: update on drug-target interactions

(2011) N. Hecker et al.   NUCLEIC ACIDS RESEARCH

ChEMBL: a large-scale bioactivity database for drug discovery

(2011) A. Gaulton et al.   NUCLEIC ACIDS RESEARCH

ElectroShape: fast molecular similarity calculations incorporating shape, chirality and electrostatics

(2010) M. Stuart Armstrong et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Complementarity Between a Docking and a High-Throughput Screen in Discovering New Cruzain Inhibitors

(2010) Rafaela S. Ferreira et al.   JOURNAL OF MEDICINAL CHEMISTRY

Quo Vadis, Virtual Screening? A Comprehensive Survey of Prospective Applications

(2010) Peter Ripphausen et al.   JOURNAL OF MEDICINAL CHEMISTRY

Small molecules of different origins have distinct distributions of structural complexity that correlate with protein-binding profiles

(2010) P. A. Clemons et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Structure-based design, synthesis and in vitro characterization of potent 17β-hydroxysteroid dehydrogenase type 1 inhibitors based on 2-substitutions of estrone and D-homo-estrone

(2009) Gabriele Möller et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Predicting new molecular targets for known drugs

(2009) Michael J. Keiser et al.   NATURE

Natural products in drug discovery

(2008) A HARVEY   DRUG DISCOVERY TODAY

Quantifying the Relationships among Drug Classes

(2008) Jérôme Hert et al.   Journal of Chemical Information and Modeling

Discovery of Dapagliflozin: A Potent, Selective Renal Sodium-Dependent Glucose Cotransporter 2 (SGLT2) Inhibitor for the Treatment of Type 2 Diabetes

(2008) Wei Meng et al.   JOURNAL OF MEDICINAL CHEMISTRY

Licofelone Suppresses Prostaglandin E2 Formation by Interference with the Inducible Microsomal Prostaglandin E2 Synthase-1

(2008) A. Koeberle et al.   JOURNAL OF PHARMACOLOGY AND EXPERIMENTAL THERAPEUTICS

The design of novel 17β-hydroxysteroid dehydrogenase type 3 inhibitors

(2008) Nigel Vicker et al.   MOLECULAR AND CELLULAR ENDOCRINOLOGY

SuperPred: drug classification and target prediction

(2008) M. Dunkel et al.   NUCLEIC ACIDS RESEARCH

Accessing target information by virtual parallel screening—The impact on natural product research

(2008) Judith M. Rollinger   Phytochemistry Letters

In silicoTarget Fishing for Rationalized Ligand Discovery Exemplified on Constituents ofRuta graveolens

(2008) Judith Rollinger et al.   PLANTA MEDICA