Cheminformatics to Characterize Pharmacologically Active Natural Products

The impact of chemoinformatics on drug discovery in the pharmaceutical industry

(2020) Karina Martinez-Mayorga et al.   Expert Opinion on Drug Discovery

Visualization of very large high-dimensional data sets as minimum spanning trees

(2020) Daniel Probst et al.   Journal of Cheminformatics

Natural Products as Sources of New Drugs over the Nearly Four Decades from 01/1981 to 09/2019

(2020) David J. Newman et al.   JOURNAL OF NATURAL PRODUCTS

A Fragment Library of Natural Products and its Comparative Chemoinformatic Characterization

(2020) Ana L. Chávez‐Hernández et al.   Molecular Informatics

A Review on Applications of Computational Methods in Drug Screening and Design

(2020) Xiaoqian Lin et al.   MOLECULES

Review on natural products databases: where to find data in 2020

(2020) Maria Sorokina et al.   Journal of Cheminformatics

Computational-aided design of a library of lactams through a diversity-oriented synthesis strategy

(2020) Fernanda I. Saldívar-González et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Fsp3: A new parameter for drug-likeness

(2020) Wenxiu Wei et al.   DRUG DISCOVERY TODAY

Lessons from Exploring Chemical Space and Chemical Diversity of Propolis Components

(2020) Trong D. Tran et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Chemical Space and Diversity of Seaweed Metabolite Database (SWMD): A Cheminformatics Study

(2020) Ahmed H. Al Sharie et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Cheminformatics in Natural Product‐Based Drug Discovery

(2020) Ya Chen et al.   Molecular Informatics

In Silico ADME/Tox Profiling of Natural Products: A Focus on BIOFACQUIM

(2020) Noemi Angeles Durán-Iturbide et al.   ACS Omega

Chemistry in Times of Artificial Intelligence

(2020) Johann Gasteiger   CHEMPHYSCHEM

Pharmacoinformatic Investigation of Medicinal Plants from East Africa

(2020) Conrad V. Simoben et al.   Molecular Informatics

Molecules Isolated from Mexican Hypoglycemic Plants: A Review

(2020) Sonia Marlen Escandón-Rivera et al.   MOLECULES

StreptomeDB 3.0: an updated compendium of streptomycetes natural products

(2020) Aurélien F A Moumbock et al.   NUCLEIC ACIDS RESEARCH

The Acid/Base Profile of a Large Food Chemical Database

(2019) Marisa G. Santibáñez-Morán et al.   Molecular Informatics

DataWarrior: an evaluation of the open-source drug discovery tool

(2019) Edgar López-López et al.   Expert Opinion on Drug Discovery

Design, Synthesis and Phenotypic Profiling of Pyrano-Furo-Pyridone Pseudo Natural Products

(2019) Herbert Waldmann et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Chemical Diversity of Cyanobacterial Compounds: A Chemoinformatics Analysis

(2019) Mariana González-Medina et al.   ACS Omega

Reaching for the bright StARs in chemical space

(2019) José L. Medina-Franco et al.   DRUG DISCOVERY TODAY

Analysis of the Acid/Base Profile of Natural Products from Different Sources

(2019) Marisa G. Santibáñez‐Morán et al.   Molecular Informatics

An Overview of Machine Learning and Big Data for Drug Toxicity Evaluation

(2019) Andy H. Vo et al.   CHEMICAL RESEARCH IN TOXICOLOGY

A drug-likeness toolbox facilitates ADMET study in drug discovery

(2019) Chen-Yang Jia et al.   DRUG DISCOVERY TODAY

Prediction of Oral Bioavailability in Rats: Transferring Insights from in Vitro Correlations to (Deep) Machine Learning Models Using in Silico Model Outputs and Chemical Structure Parameters

(2019) Sebastian Schneckener et al.   Journal of Chemical Information and Modeling

ADMET profiling of geographically diverse phytochemical using chemoinformatic tools

(2019) Shehnaz Fatima et al.   Future Medicinal Chemistry

In Silico Workflow for the Discovery of Natural Products Activating the G Protein-Coupled Bile Acid Receptor 1

(2018) Benjamin Kirchweger et al.   Frontiers in Chemistry

Chemical Space and Diversity of the NuBBE Database: A Chemoinformatic Characterization

(2018) Fernanda I. Saldívar-González et al.   Journal of Chemical Information and Modeling

ChEMBL: towards direct deposition of bioassay data

(2018) David Mendez et al.   NUCLEIC ACIDS RESEARCH

Inhibitors of DNA Methyltransferases From Natural Sources: A Computational Perspective

(2018) Fernanda I. Saldívar-González et al.   Frontiers in Pharmacology

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

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

De novo computational design of compounds virtually displaying potent antibacterial activity and desirable in vitro ADMET profiles

(2017) Alejandro Speck-Planche et al.   MEDICINAL CHEMISTRY RESEARCH

Cheminformatic characterization of natural products from Panama

(2017) Dionisio A. Olmedo et al.   MOLECULAR DIVERSITY

Open chemoinformatic resources to explore the structure, properties and chemical space of molecules

(2017) Mariana González-Medina et al.   RSC Advances

Getting SMARt in drug discovery: chemoinformatics approaches for mining structure–multiple activity relationships

(2017) Fernanda I. Saldívar-González et al.   RSC Advances

On the origins of three-dimensionality in drug-like molecules

(2016) Joshua Meyers et al.   Future Medicinal Chemistry

Consensus Diversity Plots: a global diversity analysis of chemical libraries

(2016) Mariana González-Medina et al.   Journal of Cheminformatics

Progress in visual representations of chemical space

(2015) Dmitry I Osolodkin et al.   Expert Opinion on Drug Discovery

DataWarrior: An Open-Source Program For Chemistry Aware Data Visualization And Analysis

(2015) Thomas Sander et al.   Journal of Chemical Information and Modeling

pkCSM: Predicting Small-Molecule Pharmacokinetic and Toxicity Properties Using Graph-Based Signatures

(2015) Douglas E. V. Pires et al.   JOURNAL OF MEDICINAL CHEMISTRY

Molecular Targets of Cannabidiol in Neurological Disorders

(2015) Clementino Ibeas Bih et al.   Neurotherapeutics

Chemoinformatics for medicinal chemistry: in silico model to enable the discovery of potent and safer anti-cocci agents

(2014) Alejandro Speck-Planche et al.   Future Medicinal Chemistry

Stochastic Voyages into Uncharted Chemical Space Produce a Representative Library of All Possible Drug-Like Compounds

(2013) Aaron M. Virshup et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

An in silico evaluation of the ADMET profile of the StreptomeDB database

(2013) Fidele Ntie-Kang   SpringerPlus

Molecular Scaffold Analysis of Natural Products Databases in the Public Domain

(2012) Austin B. Yongye et al.   Chemical Biology & Drug Design

The significance of acid/base properties in drug discovery

(2012) David T. Manallack et al.   CHEMICAL SOCIETY REVIEWS

Escape from Flatland 2: complexity and promiscuity

(2012) Frank Lovering   MedChemComm

Scaffold Diversity of Exemplified Medicinal Chemistry Space

(2011) Sarah R. Langdon et al.   Journal of Chemical Information and Modeling

Chemoinformatic Analysis of Combinatorial Libraries, Drugs, Natural Products, and Molecular Libraries Small Molecule Repository

(2009) Narender Singh et al.   Journal of Chemical Information and Modeling

Scaffold Diversity Analysis of Compound Data Sets Using an Entropy-Based Measure

(2009) Jose L. Medina-Franco et al.   Quantitative structure-activity relationships & combinatorial science

Visualization of the Chemical Space in Drug Discovery

(2008) Jose Medina-Franco et al.   Current Computer-Aided Drug Design