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Natural Product-Like Virtual Libraries: Recursive Atom-Based Enumeration

https://doi.org/10.1021/ci1002087

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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

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Statistical Investigation into the Structural Complementarity of Natural Products and Synthetic Compounds

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Selection criteria for drug‐like compounds

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Scaffold‐Hopping: How Far Can You Jump?

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Structurally simplified macrolactone analogues of halichondrin B

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Macrocyclic ketone analogues of halichondrin B

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Natural products in drug discovery

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Communiols A–D: new mono- and bis-tetrahydrofuran derivatives from the coprophilous fungus Podospora communis

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Hose — a novel substructure code

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Aphanorphine, a novel tricyclic alkaloid from the blue-green algaAphanizomenon flos-aquae

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Radical cyclisations onto 2(5)-furanone and maleate electrophores leading to spiro- and linear-fused γ-lactone ring systems

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Chapter 26. Privileged structures — An update

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Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings 1PII of original article: S0169-409X(96)00423-1. The article was originally published in Advanced Drug Delivery Reviews 23 (1997) 3–25. 1

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Structure–activity relationships of Halichondrin B analogues: modifications at C.30–C.38

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Distinguishing between Natural Products and Synthetic Molecules by Descriptor Shannon Entropy Analysis and Binary QSAR Calculations

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Property Distributions: Differences between Drugs, Natural Products, and Molecules from Combinatorial Chemistry

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The Signature Molecular Descriptor. 2. Enumerating Molecules from Their Extended Valence Sequences

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Cheminformatics Analysis of Organic Substituents: Identification of the Most Common Substituents, Calculation of Substituent Properties, and Automatic Identification of Drug-like Bioisosteric Groups

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Molecular Similarity Searching Using Atom Environments, Information-Based Feature Selection, and a Naïve Bayesian Classifier

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A New Rapid and Effective Chemistry Space Filter in Recognizing a Druglike Database

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Extended-Connectivity Fingerprints

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Model-Free Drug-Likeness from Fragments

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A Large Descriptor Set and a Probabilistic Kernel-Based Classifier Significantly Improve Druglikeness Classification

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

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Gradual in Silico Filtering for Druglike Substances

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Rapid Quantification of Molecular Diversity for Selective Database Acquisition

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Total synthesis of halichondrin B and norhalichondrin B

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Distinct Biological Network Properties between the Targets of Natural Products and Disease Genes

inferredcites →https://doi.org/10.1021/ja902302hopenalex-snapshot

970 Million Druglike Small Molecules for Virtual Screening in the Chemical Universe Database GDB-13

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Syntheses and Anticholinesterase Activity of Tetrahydrobenzazepine Carbamates

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Methods for drug discovery: development of potent, selective, orally effective cholecystokinin antagonists

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Synthesis and pharmacological activity of 2,3,4,5-tetrahydro-1,5-methano-1H-3-benzazepines

inferredcites →https://doi.org/10.1021/jm00200a021openalex-snapshot

Synthesis and analgetic activity of 1,2,3,4,5,6-hexahydro-1,6-methano-3-benzazocines

inferredcites →https://doi.org/10.1021/jm00397a029openalex-snapshot

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inferredcites →https://doi.org/10.1021/jm011027bopenalex-snapshot

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Simple Selection Criteria for Drug-like Chemical Matter

inferredcites →https://doi.org/10.1021/jm030809xopenalex-snapshot

SYNOPSIS: SYNthesize and OPtimize System in Silico

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A Scoring Scheme for Discriminating between Drugs and Nondrugs

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Saliniketals A and B, Bicyclic Polyketides from the Marine Actinomycete Salinispora arenicola

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Natural Products as Sources of New Drugs over the Last 25 Years

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De novo design of molecular architectures by evolutionary assembly of drug-derived building blocks

inferredcites →https://doi.org/10.1023/a:1014389729000openalex-snapshot

A genetic algorithm for structure-based de novo design

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The evolving role of natural products in drug discovery

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X-Ray crystal structure of asteltoxin, a novel mycotoxin from aspergillus stellatus curzi

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

inferredcites →https://doi.org/10.1088/0957-4484/10/3/312openalex-snapshot

Automatic molecular design using evolutionary techniques

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Ligand‐based 3D‐QSAR Studies of Physostigmine Analogues as Acetylcholinesterase Inhibitors

inferredcites →https://doi.org/10.1201/9781420039658openalex-snapshot

Anticancer Agents from Natural Products

inferredcites →https://doi.org/10.1351/pac198658050701openalex-snapshot

Halichondrins - antitumor polyether macrolides from a marine sponge

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Darunavir (TMC114): a new HIV-1 protease inhibitor

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Natural Product Scaffolds as Leads to Drugs

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Incoming claims: where this work appears in other papers’ reference lists and arguments.

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Automated Design of Realistic Organometallic Molecules from Fragments

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Deep-learning-based inverse design model for intelligent discovery of organic molecules

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Synergy between machine learning and natural products cheminformatics: Application to the lead discovery of anthraquinone derivatives

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