Approaches for enhancing the analysis of chemical space for drug discovery

COCONUT online: Collection of Open Natural Products database

(2021) Maria Sorokina et al.   Journal of Cheminformatics

Data-Driven Strategies for Accelerated Materials Design

(2021) Robert Pollice et al.   ACCOUNTS OF CHEMICAL RESEARCH

Design, Synthesis, and In Silico Multitarget Pharmacological Simulations of Acid Bioisosteres with a Validated In Vivo Antihyperglycemic Effect

(2021) Elix Alberto Domínguez-Mendoza et al.   MOLECULES

Natural products in drug discovery: advances and opportunities

(2021) Atanas G. Atanasov et al.   NATURE REVIEWS DRUG DISCOVERY

De novo design and bioactivity prediction of SARS-CoV-2 main protease inhibitors using recurrent neural network-based transfer learning

(2021) Marcos V. S. Santana et al.   BMC Chemistry

Artificial intelligence in drug discovery: recent advances and future perspectives

(2021) José Jiménez-Luna et al.   Expert Opinion on Drug Discovery

Tubulin Inhibitors: A Chemoinformatic Analysis Using Cell-Based Data

(2021) Edgar López-López et al.   MOLECULES

De novo molecular design and generative models

(2021) Joshua Meyers et al.   DRUG DISCOVERY TODAY

Magic Rings: Navigation in the Ring Chemical Space Guided by the Bioactive Rings

(2021) Peter Ertl   Journal of Chemical Information and Modeling

NP Navigator: A New Look at the Natural Product Chemical Space

(2021) Yuliana Zabolotna et al.   Molecular Informatics

Chemoinformatics View on Bitter Taste Receptor Agonists in Food

(2021) Sebastian Bayer et al.   JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY

Diversity and Chemical Library Networks of Large Data Sets

(2021) Timothy B. Dunn et al.   Journal of Chemical Information and Modeling

A Close-up Look at the Chemical Space of Commercially Available Building Blocks for Medicinal Chemistry

(2021) Yuliana Zabolotna et al.   Journal of Chemical Information and Modeling

Impact of Artificial Intelligence on Compound Discovery, Design, and Synthesis

(2021) Filip Miljković et al.   ACS Omega

Principle and design of pseudo-natural products

(2020) George Karageorgis et al.   Nature Chemistry

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

(2020) Daniel Probst et al.   Journal of Cheminformatics

Multiobjective de novo drug design with recurrent neural networks and nondominated sorting

(2020) Jacob Yasonik   Journal of Cheminformatics

Novel CB1 receptor antagonist BAR-1 modifies pancreatic islet function and clinical parameters in prediabetic and diabetic mice

(2020) Lesly Nava-Molina et al.   Nutrition & Diabetes

Learning Molecular Representations for Medicinal Chemistry

(2020) Kangway V. Chuang et al.   JOURNAL OF MEDICINAL CHEMISTRY

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 Chemographic Audit of anti‐Coronavirus Structure‐Activity Information from Public Databases (ChEMBL)

(2020) Dragos Horvath et al.   Molecular Informatics

Consistent Cell‐selective Analog Series as Constellation Luminaries in Chemical Space

(2020) J. Jesús Naveja et al.   Molecular Informatics

Cheminformatics in Natural Product‐Based Drug Discovery

(2020) Ya Chen et al.   Molecular Informatics

Chemical space exploration based on recurrent neural networks: applications in discovering kinase inhibitors

(2020) Xuanyi Li et al.   Journal of Cheminformatics

One molecular fingerprint to rule them all: drugs, biomolecules, and the metabolome

(2020) Alice Capecchi et al.   Journal of Cheminformatics

Assigning the Origin of Microbial Natural Products by Chemical Space Map and Machine Learning

(2020) Alice Capecchi et al.   Biomolecules

Moving targets in drug discovery

(2020) Barbara Zdrazil et al.   Scientific Reports

Cheminformatics to Characterize Pharmacologically Active Natural Products

(2020) José L. Medina-Franco et al.   Biomolecules

Exploring the GDB-13 chemical space using deep generative models

(2019) Josep Arús-Pous et al.   Journal of Cheminformatics

GuacaMol: Benchmarking Models for de Novo Molecular Design

(2019) Nathan Brown et al.   Journal of Chemical Information and Modeling

The next level in chemical space navigation: going far beyond enumerable compound libraries

(2019) Torsten Hoffmann et al.   DRUG DISCOVERY TODAY

Automated De Novo Drug Design - “Are we nearly there yet?”

(2019) Gisbert Schneider et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Finding Constellations in Chemical Space Through Core Analysis

(2019) J. Jesús Naveja et al.   Frontiers in Chemistry

The symbiotic relationship between drug discovery and organic chemistry

(2019) Oleksandr O Grygorenko et al.   CHEMISTRY-A EUROPEAN JOURNAL

Exploring Chemical Space with Machine Learning

(2019) Josep Arús-Pous et al.   CHIMIA

Populating Chemical Space with Peptides Using a Genetic Algorithm

(2019) Alice Capecchi et al.   Journal of Chemical Information and Modeling

A de novo molecular generation method using latent vector based generative adversarial network

(2019) Oleksii Prykhodko et al.   Journal of Cheminformatics

Exploring drug space with ChemMaps.com

(2018) Alexandre Borrel et al.   BIOINFORMATICS

Design, Synthesis and in Combo Antidiabetic Bioevaluation of Multitarget Phenylpropanoic Acids

(2018) Blanca Colín-Lozano et al.   MOLECULES

Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules

(2018) Rafael Gómez-Bombarelli et al.   ACS Central Science

Design, synthesis, in vitro, in vivo and in silico pharmacological characterization of antidiabetic N-Boc-l-tyrosine-based compounds

(2018) Miguel Ángel Herrera-Rueda et al.   BIOMEDICINE & PHARMACOTHERAPY

Virtual Chemical Libraries

(2018) W. Patrick Walters   JOURNAL OF MEDICINAL CHEMISTRY

ChEMBL: towards direct deposition of bioassay data

(2018) David Mendez et al.   NUCLEIC ACIDS RESEARCH

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

(2017) Tiago Rodrigues   ORGANIC & BIOMOLECULAR CHEMISTRY

Chemical-Space-Based de Novo Design Method To Generate Drug-Like Molecules

(2016) Shunichi Takeda et al.   Journal of Chemical Information and Modeling

Lessons learned from the design of chemical space networks and opportunities for new applications

(2016) Martin Vogt et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Constructing bibliometric networks: A comparison between full and fractional counting

(2016) Antonio Perianes-Rodriguez et al.   Journal of Informetrics

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

Chemical space networks: a powerful new paradigm for the description of chemical space

(2014) Gerald M. Maggiora et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

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

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

Chemical predictive modelling to improve compound quality

(2013) John G. Cumming et al.   NATURE REVIEWS DRUG DISCOVERY

Expanding the medicinally relevant chemical space with compound libraries

(2012) Fabian López-Vallejo et al.   DRUG DISCOVERY TODAY

Visualization and Virtual Screening of the Chemical Universe Database GDB-17

(2012) Lars Ruddigkeit et al.   Journal of Chemical Information and Modeling

Generative Topographic Mapping (GTM): Universal Tool for Data Visualization, Structure-Activity Modeling and Dataset Comparison

(2012) N. Kireeva et al.   Molecular Informatics

Lessons Learned from Molecular Scaffold Analysis

(2011) Ye Hu et al.   Journal of Chemical Information and Modeling

Self-Organizing Maps for In Silico Screening and Data Visualization

(2011) Daniela Digles et al.   Molecular Informatics

Chemoinformatics as a Theoretical Chemistry Discipline

(2011) Alexandre Varnek et al.   Molecular Informatics

Data structures and computational tools for the extraction of SAR information from large compound sets

(2010) Mathias Wawer et al.   DRUG DISCOVERY TODAY

Extended-Connectivity Fingerprints

(2010) David Rogers et al.   Journal of Chemical Information and Modeling

Contemporary History of Cosmology and the Controversy over the Multiverse

(2009) Helge Kragh   ANNALS OF SCIENCE