Counting on natural products for drug design

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

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The evolving role of natural products in drug discovery

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Quantifying the chemical beauty of drugs

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Natural products in drug discovery

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Predicting new molecular targets for known drugs

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The ChEMBL bioactivity database: an update

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A ‘Rule of Three’ for fragment-based lead discovery?

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The role of ligand efficiency metrics in drug discovery

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Chemistry: Chemical con artists foil drug discovery

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Virtual screening—an overview

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

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Natural products: An evolving role in future drug discovery

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The promise and peril of chemical probes

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

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

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The rise of fragment-based drug discovery

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RECAPRetrosynthetic Combinatorial Analysis Procedure: A Powerful New Technique for Identifying Privileged Molecular Fragments with Useful Applications in Combinatorial Chemistry

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Drug–target interaction prediction: databases, web servers and computational models

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From Nature to Drug Discovery: The Indole Scaffold as a ‘Privileged Structure’

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SuperPred: update on drug classification and target prediction

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Macrocyclic Drugs and Clinical Candidates: What Can Medicinal Chemists Learn from Their Properties?

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Highly enantioselective synthesis and cellular evaluation of spirooxindoles inspired by natural products

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Toward more realistic drug-target interaction predictions

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Charting biologically relevant chemical space: A structural classification of natural products (SCONP)

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Predicting drug metabolism: experiment and/or computation?

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Computational approaches to natural product discovery

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Identification and Prediction of Promiscuous Aggregating Inhibitors among Known Drugs

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Why Drugs Fail - A Study on Side Effects in New Chemical Entities

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

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Reactive compounds and in vitro false positives in HTS

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

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Multi-target approach for natural products in inflammation

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A ring-distortion strategy to construct stereochemically complex and structurally diverse compounds from natural products

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

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Synthesis of Natural Product Inspired Compound Collections

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Scaffold Architecture and Pharmacophoric Properties of Natural Products and Trade Drugs: Application in the Design of Natural Product-Based Combinatorial Libraries

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FAF-Drugs3: a web server for compound property calculation and chemical library design

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Translating biosynthetic gene clusters into fungal armor and weaponry

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Mechanistic Applicability Domains for Nonanimal-Based Prediction of Toxicological End Points: General Principles and Application to Reactive Toxicity

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Industrial natural product chemistry for drug discovery and development

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Quest for the Rings. In Silico Exploration of Ring Universe To Identify Novel Bioactive Heteroaromatic Scaffolds

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Botanical Drugs, Synergy, and Network Pharmacology: Forth and Back to Intelligent Mixtures

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Development of a Virtual Screening Method for Identification of “Frequent Hitters” in Compound Libraries

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New Horizons for Old Drugs and Drug Leads

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Biology-Oriented Synthesis: Harnessing the Power of Evolution

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Bioactivity-Guided Navigation of Chemical Space

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Interactive exploration of chemical space with Scaffold Hunter

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Strategic Pooling of Compounds for High-Throughput Screening

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

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Stoichiometry and Physical Chemistry of Promiscuous Aggregate-Based Inhibitors

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Scaffold diversity of natural products: inspiration for combinatorial library design

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Natural products as starting points for the synthesis of complex and diverse compounds

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ChemGPS-NP: Tuned for Navigation in Biologically Relevant Chemical Space

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Reinvigorating natural product combinatorial biosynthesis with synthetic biology

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The Tunable Functionality of α,β‐Unsaturated Carbonyl Compounds Enables Their Differential Application in Biological Systems

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Developing a Drug-like Natural Product Library

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New natural products as new leads for antibacterial drug discovery

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

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

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Multitarget approach for natural products in inflammation

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Virtual screening for the discovery of bioactive natural products

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Promiscuity and Selectivity in Covalent Enzyme Inhibition: A Systematic Study of Electrophilic Fragments

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

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An NMR Spectroscopic Method to Identify and Classify Thiol‐Trapping Agents: Revival of Michael Acceptors for Drug Discovery?

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Bioactivity-guided mapping and navigation of chemical space

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Revealing the macromolecular targets of complex natural products

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Honokiol: A non-adipogenic PPARγ agonist from nature

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Natural Products in Drug Discovery: Present Status and Perspectives

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Catalytic Enantioselective Synthesis of Functionalized Tropanes Reveals Novel Inhibitors of Hedgehog Signaling

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Finding novel pharmaceuticals in the systems biology era using multiple effective drug targets, phenotypic screening and knowledge of transporters: where drug discovery went wrong and how to fix it

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Drug discovery in the next decade: innovation needed ASAP

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Binding of Quinolizidine Alkaloids to Nicotinic and Muscarinic Acetylcholine Receptors

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Natural product-likeness score revisited: an open-source, open-data implementation

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Drug–target interaction prediction via chemogenomic space: learning-based methods

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Crowdsourcing Natural Products Discovery to Access Uncharted Dimensions of Fungal Metabolite Diversity

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Probing chemical space with alkaloid-inspired libraries

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Rationally Designed Multi-Targeted Agents Against Neurodegenerative Diseases

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Multi‐Objective Molecular De Novo Design by Adaptive Fragment Prioritization

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An Enantioselective Inverse‐Electron‐Demand Imino Diels–Alder Reaction

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Thermodynamic and Structural Effects of Macrocyclization as a Constraining Method in Protein-Ligand Interactions

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Natural product-like synthetic libraries

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Inflation of correlation in the pursuit of drug-likeness

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Discovery of Neuritogenic Compound Classes Inspired by Natural Products

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Increasing Chemical Space Coverage by Combining Empirical and Computational Fragment Screens

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Predicting Targeted Polypharmacology for Drug Repositioning and Multi- Target Drug Discovery

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Nonlinear dimensionality reduction and mapping of compound libraries for drug discovery

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Discovery of Inhibitors of the Wnt and Hedgehog Signaling Pathways through the Catalytic Enantioselective Synthesis of an Iridoid‐Inspired Compound Collection

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A Natural Product Inspired Tetrahydropyran Collection Yields Mitosis Modulators that Synergistically Target CSE1L and Tubulin

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Colloidal Aggregation and the in Vitro Activity of Traditional Chinese Medicines

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Chemical biology—identification of small molecule modulators of cellular activity by natural product inspired synthesis

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

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Efficient discovery of bioactive scaffolds by activity-directed synthesis

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Revealing the Macromolecular Targets of Fragment‐Like Natural Products

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

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

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Biology‐Oriented Synthesis of a Withanolide‐Inspired Compound Collection Reveals Novel Modulators of Hedgehog Signaling

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Nanomolar Inhibitors of the Transcription Factor STAT5b with High Selectivity over STAT5a

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Diversity-oriented synthesis of Lycopodium alkaloids inspired by the hidden functional group pairing pattern

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Ask the Experts: Past, Present and Future of the Rule of Five

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Identification of Bioactive Natural Products by Pharmacophore-Based Virtual Screening

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Stabilization of Protein–Protein Interactions in chemical biology and drug discovery

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Chemogenomic Approaches to Infer Drug–Target Interaction Networks

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

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Machine Learning Estimates of Natural Product Conformational Energies

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Deoxynybomycins inhibit mutant DNA gyrase and rescue mice infected with fluoroquinolone-resistant bacteria

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

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Reverse Pharmacognosy: Identifying Biological Properties for Plants by Means of their Molecule Constituents: Application to Meranzin

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Biology‐Oriented Synthesis of a Tetrahydroisoquinoline‐Based Compound Collection Targeting Microtubule Polymerization

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A Natural‐Product Switch for a Dynamic Protein Interface

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Spotting and designing promiscuous ligands for drug discovery

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Deorphaning pyrrolopyrazines as potent multi-target antimalarial agents.

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Pharmacophore Model Refinement for 11β‐Hydroxysteroid Dehydrogenase Inhibitors: Search for Modulators of Intracellular Glucocorticoid Concentrations

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Anti-cancer Drug Development: Computational Strategies to Identify and Target Proteins Involved in Cancer Metabolism

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Truncated militarinone fragments identified by total chemical synthesis induce neurite outgrowth

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Tramadol--a true natural product?

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‘Fuzziness’ in pharmacophore-based virtual screening and de novo design

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Chemography of Natural Product Space

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How “drug-like” are naturally occurring anti-cancer compounds?

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Chemogenomic Strategies to Expand the Bioactive Chemical Space

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Hydrastine Pharmacokinetics and Metabolism after a Single Oral Dose of Goldenseal (Hydrastis canadensis) to Humans

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Polymer supported synthesis of a natural product-inspired oxepane library

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Structural enrichment of HTS compounds from available commercial libraries

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Medicinal chemistry matters – a call for discipline in our discipline

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ChemInform Abstract: RECAP — Retrosynthetic Combinatorial Analysis Procedure: A Powerful New Technique for Identifying Privileged Molecular Fragments with Useful Applications in Combinatorial Chemistry.

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Combichem all over again

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Specificity in the Interaction of Natural Products with their Target Proteins- A Biochemical and Structural Insight

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Molecular Targets of Natural Drug Substances: Idiosyncrasies and Preferences

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Coping with Polypharmacology by Computational Medicinal Chemistry

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Mimicking/Extracting Structure and Functions of Natural Products: Synthetic Approaches that Address Unexplored Needs in Chemical Biology

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Untitled work

(1999) · doi:10.1002/(sici)1521-3773(19990301)38:5

Generative molecular design in low data regimes

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Modeling the expansion of virtual screening libraries

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Reactive-cysteine profiling for drug discovery

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Extending the small-molecule similarity principle to all levels of biology with the Chemical Checker

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Targeting Msx2 as a brake in the fusion fate of osteoclasts and an anabolic therapy in pre-clinical models of osteoporosis

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Effects of Mangiferin on LPS-Induced Inflammation and SARS-CoV-2 Viral Adsorption in Human Lung Cells

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Chemical Evolution of Natural Product Structure

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Front‐Loading Natural‐Product‐Screening Libraries for log P: Background, Development, and Implementation

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Fragment-based screening with natural products for novel anti-parasitic disease drug discovery

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Synthesis and Demonstration of the Biological Relevance of sp3‐rich Scaffolds Distantly Related to Natural Product Frameworks

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Cheminformatic analysis of natural product-based drugs and chemical probes

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