Harnessing the potential of natural products in drug discovery from a cheminformatics vantage point

Toward Understanding the Cold, Hot, and Neutral Nature of Chinese Medicines Using in Silico Mode-of-Action Analysis

(2017) Xianjun Fu et al.   Journal of Chemical Information and Modeling

Data Resources for the Computer-Guided Discovery of Bioactive Natural Products

(2017) Ya Chen et al.   Journal of Chemical Information and Modeling

A natural product inhibits the initiation of α-synuclein aggregation and suppresses its toxicity

(2017) Michele Perni et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Retrospective analysis of natural products provides insights for future discovery trends

(2017) Cameron R. Pye et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

From Complex Natural Products to Simple Synthetic Mimetics by Computational De Novo Design

(2016) Lukas Friedrich et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Capturing Biological Activity in Natural Product Fragments by Chemical Synthesis

(2016) Erika A. Crane et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Deorphaning the Macromolecular Targets of the Natural Anticancer Compound Doliculide

(2016) Gisbert Schneider et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Unveiling (−)-Englerin A as a Modulator of L-Type Calcium Channels

(2016) Tiago Rodrigues et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

An analysis of FDA-approved drugs: natural products and their derivatives

(2016) Eric Patridge et al.   DRUG DISCOVERY TODAY

Docking Screens for Novel Ligands Conferring New Biology

(2016) John J. Irwin et al.   JOURNAL OF MEDICINAL CHEMISTRY

De Novo Design at the Edge of Chaos

(2016) Petra Schneider et al.   JOURNAL OF MEDICINAL CHEMISTRY

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

(−)-Englerin A is a Potent and Selective Activator of TRPC4 and TRPC5 Calcium Channels

(2015) Yasemin Akbulut et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Revealing the Macromolecular Targets of Fragment-Like Natural Products

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

ZINC 15 – Ligand Discovery for Everyone

(2015) Teague Sterling et al.   Journal of Chemical Information and Modeling

The re-emergence of natural products for drug discovery in the genomics era

(2015) Alan L. Harvey et al.   NATURE REVIEWS DRUG DISCOVERY

Chemography of Natural Product Space

(2015) Tomoyuki Miyao et al.   PLANTA MEDICA

PASS Targets: Ligand-based multi-target computational system based on a public data and naïve Bayes approach

(2015) P.V. Pogodin et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

Deorphaning Pyrrolopyrazines as Potent Multi-Target Antimalarial Agents

(2014) Daniel Reker et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Multidimensional De Novo Design Reveals 5-HT2BReceptor-Selective Ligands

(2014) Tiago Rodrigues et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Merging Allosteric and Active Site Binding Motifs: De novo Generation of Target Selectivity and Potency via Natural-Product-Derived Fragments

(2014) Jan Lanz et al.   ChemMedChem

Biology-Oriented Synthesis: Harnessing the Power of Evolution

(2014) Hilde van Hattum et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Revealing the macromolecular targets of complex natural products

(2014) Daniel Reker et al.   Nature Chemistry

SuperPred: update on drug classification and target prediction

(2014) Janette Nickel et al.   NUCLEIC ACIDS RESEARCH

Identifying the macromolecular targets of de novo-designed chemical entities through self-organizing map consensus

(2014) D. Reker et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Steering Target Selectivity and Potency by Fragment-Based De Novo Drug Design

(2013) Tiago Rodrigues et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Combining On-Chip Synthesis of a Focused Combinatorial Library with Computational Target Prediction Reveals Imidazopyridine GPCR Ligands

(2013) Michael Reutlinger et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Chemogenomics Approaches to Rationalizing the Mode-of-Action of Traditional Chinese and Ayurvedic Medicines

(2013) Fazlin Mohd Fauzi et al.   Journal of Chemical Information and Modeling

Chemically Advanced Template Search (CATS) for Scaffold-Hopping and Prospective Target Prediction for ‘Orphan’ Molecules

(2013) Michael Reutlinger et al.   Molecular Informatics

De novo design and optimization of Aurora A kinase inhibitors

(2013) Tiago Rodrigues et al.   Chemical Science

Functionally Optimized Neuritogenic Farinosone C Analogs: SAR-Study and Investigations on Their Mode of Action

(2013) Patrick Burch et al.   ACS Medicinal Chemistry Letters

Identification of Pim Kinases as Novel Targets for PJ34 with Confounding Effects in PARP Biology

(2012) Albert A. Antolín et al.   ACS Chemical Biology

How Chemoproteomics Can Enable Drug Discovery and Development

(2012) Raymond E. Moellering et al.   CHEMISTRY & BIOLOGY

Discovery of Depsides and Depsidones from Lichen as Potent Inhibitors of Microsomal Prostaglandin E2 Synthase-1 Using Pharmacophore Models

(2012) Julia Bauer et al.   ChemMedChem

Charting, Navigating, and Populating Natural Product Chemical Space for Drug Discovery

(2012) Hugo Lachance et al.   JOURNAL OF MEDICINAL CHEMISTRY

Natural-product-derived fragments for fragment-based ligand discovery

(2012) Björn Over et al.   Nature Chemistry

Quantifying the chemical beauty of drugs

(2012) G. Richard Bickerton et al.   Nature Chemistry

DOGS: Reaction-Driven de novo Design of Bioactive Compounds

(2012) Markus Hartenfeller et al.   PLoS Computational Biology

Biology-Oriented Synthesis

(2011) Stefan Wetzel et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Antimalarial Activity of Physalins B, D, F, and G

(2011) Matheus S. Sá et al.   JOURNAL OF NATURAL PRODUCTS

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

(2011) Calvin Yu-Chian Chen   PLoS One

Morphinans and isoquinolines: Acetylcholinesterase inhibition, pharmacophore modeling, and interaction with opioid receptors

(2010) Daniela Schuster et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Multi-Targeted Natural Products Evaluation Based on Biological Activity Prediction with PASS

(2010) Alexey Lagunin et al.   CURRENT PHARMACEUTICAL DESIGN

Virtual screening: an endless staircase?

(2010) Gisbert Schneider   NATURE REVIEWS DRUG DISCOVERY

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

Escape from Flatland: Increasing Saturation as an Approach to Improving Clinical Success

(2009) Frank Lovering et al.   JOURNAL OF MEDICINAL CHEMISTRY

Bioactivity-guided mapping and navigation of chemical space

(2009) Steffen Renner et al.   Nature Chemical Biology

Interactive exploration of chemical space with Scaffold Hunter

(2009) Stefan Wetzel et al.   Nature Chemical Biology

Natural products in drug discovery

(2008) A HARVEY   DRUG DISCOVERY TODAY

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

Natural Product-likeness Score and Its Application for Prioritization of Compound Libraries

(2007) Peter Ertl et al.   Journal of Chemical Information and Modeling