Publications
Explore our latest scientific articles, research papers, and contributions to advance knowledge in the field.
BOOKS
MACHINE LEARNING
The Goldilocks paradigm: comparing classical machine learning, large language models, and few-shot learning for drug discovery applications
Assessment of Substrate-Dependent Ligand Interactions at the Organic Cation Transporter OCT2 Using Six Model Substrates
Computational drug repositioning identifies niclosamide and tribromsalan as inhibitors of Mycobacterium tuberculosis and Mycobacterium abscessus
Machine learning-aided search for ligands of P2Y6 and other P2Y receptors
Generative Artificial Intelligence-Assisted Protein Design Must Consider Repurposing Potential
High-Throughput Phenotypic Screening and Machine Learning Methods Enabled the Selection of Broad-Spectrum Low-Toxicity Antitrypanosomatidic Agents
There’s a ‘ChatGPT’ for biology. What could go wrong?
Comparing LD50/LC50 Machine Learning Models for Multiple Species
Validation of Acetylcholinesterase Inhibition Machine Learning Models for Multiple Species
Stakeholder perspectives on the Biological Weapons Convention
A teachable moment for dual-use.
Confirmation of high-throughput screening data and novel mechanistic insights into FXR-xenobiotic interactions by orthogonal assays
Al-novation: Finding New Uses for Artificial Intelligence Across Industries
AI in drug discovery: A wake-up call
Machine Learning Models Identify New Inhibitors for Human OATP1B1.
Combining DELs and machine learning for toxicology prediction.
Machine Learning for Discovery of New ADORA Modulators.
Rickettsia Aglow: A Fluorescence Assay and Machine Learning Model to Identify Inhibitors of Intracellular Infection.
Integrating Generative Molecular Design, Automated Analog Designer, and Synthetic Viability Prediction
The Commoditization of AI for Molecule Design.
Dual use of artificial-intelligence-powered drug discovery
Mycobacterium abscessus drug discovery using machine learning
Machine Learning Models for Mycobacterium tuberculosis In VitroActivity: Prediction and Target Visualization
UV-adVISor: Attention-Based Recurrent Neural Networks to Predict UV-Vis Spectra
Remdesivir and EIDD-1931 Interact with Human Equilibrative Nucleoside Transporters 1 and 2: Implications for Reaching SARS-CoV-2 Viral Sanctuary Sites
Machine Learning Models Identify Inhibitors of SARS-CoV-2
Bayesian Modeling and Intrabacterial Drug Metabolism Applied to Drug-Resistant Staphylococcus aureus
Development of Machine Learning Models and the Discovery of a New Antiviral Compound against Yellow Fever Virus
Recent advances in drug repurposing using machine learning.
Cationic Compounds with SARS-CoV-2 Antiviral Activity and their Interaction with OCT/MATE Secretory Transporters
Comparing the Pfizer Central Nervous System Multiparameter Optimization Calculator and a BBB Machine Learning Model
Quantum Machine Learning Algorithms for Drug Discovery Applications
Multiple Computational Approaches for Predicting Drug Interactions with Human Equilibrative Nucleoside Transporter 1
CATMoS: Collaborative Acute Toxicity Modeling Suite
Discovery of 5-Nitro-6-thiocyanatopyrimidines as Inhibitors of Cryptococcus neoformans and Cryptococcus gattii
A Machine Learning Strategy for Drug Discovery Identifies Anti-Schistosomal Small Molecules
Bioactivity Comparison across Multiple Machine Learning Algorithms Using over 5000 Datasets for Drug Discovery.
Comparing Machine Learning Models for Aromatase (P450 19A1).
Predicting Drug Interactions with Human Equilibrative Nucleoside Transporters 1 and 2 Using Functional Knockout Cell Lines and Bayesian Modeling.
Computational Approaches to Identify Molecules Binding to Mycobacterium Tuberculosis KasA
Comparison of Machine Learning Models for the Androgen Receptor
Machine Learning for Discovery of GSK3β Inhibitors
Evaluation of Assay Central® Machine Learning Models for Rat Acute Oral Toxicity Prediction
Machine Learning Models for Estrogen Receptor Bioactivity and Endocrine Disruption Prediction
Synergistic drug combinations and machine learning for drug repurposing in chordoma.
Machine Learning Platform to Discover Novel Growth Inhibitors of Neisseria gonorrhoeae.
Comparing Machine Learning Algorithms for Predicting Drug-Induced Liver Injury (DILI).
Pruned Machine Learning Models to Predict Aqueous Solubility
Cheminformatics Analysis and Modeling with MacrolactoneDB
Multiple Machine Learning Comparisons of HIV Cell-based and Reverse Transcriptase Data Sets.
Ebola Virus Bayesian Machine Learning Models Enable New in Vitro Leads.
Halogen Substitution Influences Ketamine Metabolism by Cytochrome P450 2B6: In Vitro and Computational Approaches.
Opportunities and Challenges Using Artificial Intelligence in ADME/Tox
Exploiting Machine Learning for End-to-End Drug Discovery and Development
High-Throughput Screening and Bayesian Machine Learning for Copper-Dependent Inhibitors of Staphylococcus Aureus
A multitarget approach to drug discovery inhibiting Mycobacterium tuberculosis PyrG and PanK.
Comparing and Validating Machine Learning Models for Mycobacterium tuberculosis Drug Discovery
The EU approved antimalarial pyronaridine shows antitubercular activity and synergy with rifampicin, targeting RNA polymerase.
High Throughput and Computational Repurposing for Neglected Diseases.
Comparing Multiple Machine Learning Algorithms and Metrics for Estrogen Receptor Binding Prediction
Comparison of Deep Learning With Multiple Machine Learning Methods and Metrics Using Diverse Drug Discovery Data Sets
ANTIVIRALS
1-Sulfonyl-3-amino-1H-1,2,4-triazoles as Yellow Fever Virus Inhibitors: Synthesis and Structure-Activity Relationship
Synthesis and Evaluation of 9-Aminoacridines with SARS-CoV-2 Antiviral Activity
Antiviral Evaluation of Dispirotripiperazines against Hepatitis B Virus
Learning from COVID-19: How drug hunters can prepare for the next pandemic
Discovery of PLpro and Mpro Inhibitors for SARS-CoV-2
Efficacy of an isoxazole-3-carboxamide analog of pleconaril in mouse models of Enterovirus-D68 and Coxsackie B5
N-Phenyl-1-(phenylsulfonyl)-1H-1,2,4-triazol-3-amine as a New Class of HIV-1 Non-nucleoside Reverse Transcriptase Inhibitor.
Transporter Inhibition Profile for the Antivirals Tilorone, Quinacrine and Pyronaridine
The protein disulfide isomerase inhibitor 3-methyltoxoflavin inhibits Chikungunya virus.
Discovery of New Zika Protease and Polymerase Inhibitors through the Open Science Collaboration Project OpenZika
Vandetanib Blocks the Cytokine Storm in SARS-CoV-2-Infected Mice
Computational and Experimental Approaches Identify Beta-Blockers as Potential SARS-CoV-2 Spike Inhibitors
Pyronaridine Protects against SARS-CoV-2 Infection in Mouse
The need for speed and efficiency: A brief review of small molecule antivirals for COVID-19
Chalcones from Angelica keiskei (ashitaba) inhibit key Zika virus replication protein
Defending Antiviral Cationic Amphiphilic Drugs That May Cause Drug-Induced Phospholipidosis
Repurposing the Ebola and Marburg Virus Inhibitors Tilorone, Quinacrine and Pyronaridine: In Vitro Activity Against SARS-CoV-2 and Potential Mechanisms
The Antiviral Drug Tilorone Is A Potent and Selective Inhibitor of Acetylcholinesterase
Flavonoids from Pterogyne nitens as Zika virus NS2B-NS3 protease inhibitors
The Past, Present and Future of RNA Respiratory Viruses: Influenza and Coronaviruses
déjà vu: Stimulating Open Drug Discovery for SARS CoV 2
Repurposing Quaternary Ammonium Compounds as Potential Treatments for COVID-19
Pyronaridine Tetraphosphate Efficacy Against Ebola Virus Infection in Guinea Pig.
Toward the Target: Tilorone, Quinacrine, and Pyronaridine Bind to Ebola Virus Glycoprotein
Repurposing Pyramax®, quinacrine and tilorone as treatments for Ebola virus disease
Dispirotripiperazine-core compounds, their biological activity with a focus on broad antiviral property, and perspectives in drug design
Repurposing Quinacrine against Ebola Virus Infection In Vivo
Repurposing the antimalarial pyronaridine tetraphosphate to protect against Ebola virus infection.
The Natural Product Eugenol Is an Inhibitor of the Ebola Virus In Vitro
RARE OR NEGLECTED DISEASES
Identification of New Modulators and Inhibitors of Palmitoyl-Protein Thioesterase 1 for CLN1 Batten Disease and Cancer
Developing treatments for rare diseases on a shoestring
Multiple approaches to repurposing drugs for neuroblastoma
Cross-species efficacy of enzyme replacement therapy for CLN1 disease in mice and sheep
Advancing the Research and Development of Enzyme Replacement Therapies for Lysosomal Storage Diseases
Knowledge-based approaches to drug discovery for rare diseases.
Using Bibliometric Analysis and Machine Learning to Identify Compounds Binding to Sialidase-1
Repurposing the Dihydropyridine Calcium Channel Inhibitor Nicardipine as a Nav1.8 Inhibitor In Vivo for Pitt Hopkins Syndrome
Repurposing Approved Drugs as Inhibitors of Kv7.1 and Nav1.8 to Treat Pitt Hopkins Syndrome
Doing it All - How Families are Reshaping Rare Disease Research
Industrializing rare disease therapy discovery and development
Incentives for starting small companies focused on rare and neglected diseases
Collaboration for rare disease drug discovery research
Recommendations to enable drug development for the inherited neuropathies: Charco-Marie-Tooth and Giant Axonal Neuropathy
The multifaceted roles of rare disease parent / patient advocates in drug discovery
A generalizable pre-clinical research approach for orphan disease therapy
TOXICOLOGY
