High-Throughput Phenotypic Screening and Machine Learning Methods Enabled the Selection of Broad-Spectrum Low-Toxicity Antitrypanosomatidic Agents

Employing “Red Flags” to Fight the Most Neglected Diseases: Nitroaromatic as Still Suitable Tools to Treat Human and Veterinary Parasitosis

(2023) Daniela Gonçales Galasse Rando et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

Recent Advances in Chemotherapeutics for Leishmaniasis: Importance of the Cellular Biochemistry of the Parasite and Its Molecular Interaction with the Host

(2023) Ranjeet Singh et al.   Pathogens

State-of-the-Art in the Drug Discovery Pathway for Chagas Disease: A Framework for Drug Development and Target Validation

(2023) Juan Carlos Gabaldón-Figueira et al.   Research and Reports in Tropical Medicine

Anti-trypanosomatid drug discovery: progress and challenges

(2022) Manu De Rycker et al.   NATURE REVIEWS MICROBIOLOGY

Emerging and Re-Emerging Diseases: Novel Challenges in Today’s World or More of the Same?

(2021) João R. Mesquita   Animals

Machine Learning Models for Mycobacterium tuberculosis In Vitro Activity: Prediction and Target Visualization

(2021) Thomas R. Lane et al.   MOLECULAR PHARMACEUTICS

Identification of a 2,4-diaminopyrimidine scaffold targeting Trypanosoma brucei pteridine reductase 1 from the LIBRA compound library screening campaign

(2020) Pasquale Linciano et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Déjà vu: Stimulating open drug discovery for SARS-CoV-2

(2020) Sean Ekins et al.   DRUG DISCOVERY TODAY

Molecule Property Analyses of Active Compounds for Mycobacterium tuberculosis

(2020) Vadim Makarov et al.   JOURNAL OF MEDICINAL CHEMISTRY

A Multi-Species Phenotypic Screening Assay for Leishmaniasis Drug Discovery Shows That Active Compounds Display a High Degree of Species-Specificity

(2020) Laura M. Alcântara et al.   MOLECULES

A high-throughput whole cell screen to identify inhibitors of Mycobacterium tuberculosis

(2019) Juliane Ollinger et al.   PLoS One

Large scale comparison of QSAR and conformal prediction methods and their applications in drug discovery

(2019) Nicolas Bosc et al.   Journal of Cheminformatics

Multiple Machine Learning Comparisons of HIV Cell-based and Reverse Transcriptase Data Sets

(2019) Kimberley M. Zorn et al.   MOLECULAR PHARMACEUTICS

Enhancement of benzothiazoles as Pteridine Reductase-1 (PTR1) inhibitors for the treatment of Trypanosomatidic infections.

(2019) Pasquale Linciano et al.   JOURNAL OF MEDICINAL CHEMISTRY

Accelerating Drug Discovery Efforts for Trypanosomatidic Infections Using an Integrated Transnational Academic Drug Discovery Platform

(2019) Carolina B. Moraes et al.   SLAS Discovery

Exploiting machine learning for end-to-end drug discovery and development

(2019) Sean Ekins et al.   NATURE MATERIALS

Structural Insights into the Development of Cycloguanil Derivatives as Trypanosoma brucei Pteridine-Reductase-1 Inhibitors

(2019) Giacomo Landi et al.   ACS Infectious Diseases

Repurposing Approved Drugs as Inhibitors of Kv7.1 and Nav1.8 to Treat Pitt Hopkins Syndrome

(2019) Sean Ekins et al.   PHARMACEUTICAL RESEARCH

An Overview of Drug Resistance in Protozoal Diseases

(2019) Capela et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Aryl thiosemicarbazones for the treatment of trypanosomatidic infections

(2018) Pasquale Linciano et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Comparing and Validating Machine Learning Models for Mycobacterium tuberculosis Drug Discovery

(2018) Thomas Lane et al.   MOLECULAR PHARMACEUTICS

Assessment of Substrate Dependent Ligand Interactions at the Organic Cation Transporter OCT2 Using Six Model Substrates

(2018) Philip J Sandoval et al.   MOLECULAR PHARMACOLOGY

Comparing Multiple Machine Learning Algorithms and Metrics for Estrogen Receptor Binding Prediction

(2018) Daniel P. Russo et al.   MOLECULAR PHARMACEUTICS

Nitro-Group-Containing Drugs

(2018) Kunal Nepali et al.   JOURNAL OF MEDICINAL CHEMISTRY

Halogen Substitution Influences Ketamine Metabolism by Cytochrome P450 2B6: In Vitro and Computational Approaches

(2018) Pan-Fen Wang et al.   MOLECULAR PHARMACEUTICS

High Throughput and Computational Repurposing for Neglected Diseases

(2018) Helen W. Hernandez et al.   PHARMACEUTICAL RESEARCH

Methoxylated 2'-hydroxychalcones as antiparasitic hit compounds

(2017) Chiara Borsari et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Human African trypanosomiasis

(2017) Philippe Büscher et al.   LANCET

Comparison of Deep Learning With Multiple Machine Learning Methods and Metrics Using Diverse Drug Discovery Data Sets

(2017) Alexandru Korotcov et al.   MOLECULAR PHARMACEUTICS

Special Issue: Sulfonamides

(2017) Claudiu Supuran   MOLECULES

Delamanid is not metabolized by Salmonella or human nitroreductases: A possible mechanism for the lack of mutagenicity

(2017) Erina Hanaki et al.   REGULATORY TOXICOLOGY AND PHARMACOLOGY

Arylmethylamino steroids as antiparasitic agents

(2017) Reimar Krieg et al.   Nature Communications

The Chemistry Development Kit (CDK) v2.0: atom typing, depiction, molecular formulas, and substructure searching

(2017) Egon L. Willighagen et al.   Journal of Cheminformatics

Identification and prioritization of novel anti- Wolbachia chemotypes from screening a 10,000-compound diversity library

(2017) Kelly L. Johnston et al.   Science Advances

PubChem BioAssay: A Decade’s Development toward Open High-Throughput Screening Data Sharing

(2017) Yanli Wang et al.   SLAS Discovery

Non-classical transpeptidases yield insight into new antibacterials

(2016) Pankaj Kumar et al.   Nature Chemical Biology

Open Source Bayesian Models. 1. Application to ADME/Tox and Drug Discovery Datasets

(2015) Alex M. Clark et al.   Journal of Chemical Information and Modeling

Open Source Bayesian Models. 2. Mining a “Big Dataset” To Create and Validate Models with ChEMBL

(2015) Alex M. Clark et al.   Journal of Chemical Information and Modeling

Machine Learning Models and Pathway Genome Data Base for Trypanosoma cruzi Drug Discovery

(2015) Sean Ekins et al.   PLoS Neglected Tropical Diseases

2-Carboxyquinoxalines Kill Mycobacterium tuberculosis through Noncovalent Inhibition of DprE1

(2014) João Neres et al.   ACS Chemical Biology

Are Bigger Data Sets Better for Machine Learning? Fusing Single-Point and Dual-Event Dose Response Data for Mycobacterium tuberculosis

(2014) Sean Ekins et al.   Journal of Chemical Information and Modeling

Effect of Stilbene and Chalcone Scaffolds Incorporation in Clofibric Acid on PPARα . Agonistic Activity

(2014) Letizia Giampietro et al.   Medicinal Chemistry

Nitroheterocyclic compounds are more efficacious than CYP51 inhibitors against Trypanosoma cruzi: implications for Chagas disease drug discovery and development

(2014) Carolina B. Moraes et al.   Scientific Reports

Bayesian Models Leveraging Bioactivity and Cytotoxicity Information for Drug Discovery

(2013) Sean Ekins et al.   CHEMISTRY & BIOLOGY

Fusing Dual-Event Data Sets for Mycobacterium tuberculosis Machine Learning Models and Their Evaluation

(2013) Sean Ekins et al.   Journal of Chemical Information and Modeling

Enhancing Hit Identification in Mycobacterium tuberculosis Drug Discovery Using Validated Dual-Event Bayesian Models

(2013) Sean Ekins et al.   PLoS One

Drug resistance in African trypanosomiasis: the melarsoprol and pentamidine story

(2013) Nicola Baker et al.   TRENDS IN PARASITOLOGY

Aquaglyceroporin 2 controls susceptibility to melarsoprol and pentamidine in African trypanosomes

(2012) N. Baker et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Application of a resazurin-based high-throughput screening assay for the identification and progression of new treatments for human African trypanosomiasis

(2012) Tana Bowling et al.   International Journal for Parasitology-Drugs and Drug Resistance

Application of Cytochrome P450 Drug Interaction Screening in Drug Discovery

(2010) Robert Foti et al.   COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING

Analysis and hit filtering of a very large library of compounds screened against Mycobacterium tuberculosis

(2010) Sean Ekins et al.   Molecular BioSystems

Antileishmanial High-Throughput Drug Screening Reveals Drug Candidates with New Scaffolds

(2010) Jair L. Siqueira-Neto et al.   PLoS Neglected Tropical Diseases