A. Simeonov

Comparative analysis of drug-like EP300/CREBBP acetyltransferase inhibitors

This study compares the biochemical and biological potencies of three EP300/CREBBP acetyltransferase inhibitors and demonstrates their utility in investigating epigenetic mechanisms.

Quantitative bioactivity signatures of dietary supplements and natural products

The paper screens dietary supplements and natural products for bioactivity using in vitro assays and predicts their mechanisms of action by comparing activity profiles with approved drugs.

Application of Temperature-Responsive HIS-Tag Fluorophores to Differential Scanning Fluorimetry Screening of Small Molecule Libraries

The paper develops a high-throughput differential scanning fluorimetry assay using HIS-tag fluorophores to screen small molecule libraries for protein interactions.

A comprehensive phenotypic screening strategy to identify modulators of cargo translocation by the bacterial Type IVB secretion system

This paper identifies compounds that inhibit T4SS-mediated effector delivery in pathogens, offering potential for pathogen-specific therapeutics.

A Suite of TMPRSS2 Assays for Screening Drug Repurposing Candidates as Potential Treatments of COVID-19

The paper develops and validates a series of assays to identify TMPRSS2 inhibitors as potential COVID-19 treatments, identifying six compounds with varying clinical statuses.

Application of biophysical methods for improved protein production and characterization: a case study on an HtrA-family bacterial protease

This paper improves the production and characterization of HtrA-family proteins using optimized expression, refolding, and biophysical methods, resulting in pure, active proteins with monodisperse composition.

A real-time cellular thermal shift assay (RT-CETSA) to monitor target engagement

The paper introduces RT-CETSA, a real-time cellular thermal shift assay that improves throughput and sensitivity for monitoring ligand-target engagement in cells.

Cross-platform Bayesian optimization system for autonomous biological assay development

This paper develops a cross-platform Bayesian optimization system to accelerate biological assay development, reducing costs and time compared to brute force methods.

A hybrid in silico approach reveals novel inhibitors of multiple SARS-CoV-2 variants

The paper uses a hybrid in silico approach combining machine learning and pharmacophore modeling on NCATS screening data to identify novel inhibitors effective against multiple SARS-CoV-2 variants.

Modulation of triple artemisinin-based combination therapy pharmacodynamics by Plasmodium falciparum genotype

The paper evaluates drug-drug interactions in triple artemisinin-based combination therapies (TACTs) using an in vitro high-throughput process to identify genotype-dependent susceptibility and antagonism.

Drug Repurposing Screen for Compounds Inhibiting the Cytopathic Effect of SARS-CoV-2

The paper identifies 319 compounds with anti-SARS-CoV-2 activities through a high-throughput screen, including 91 approved drugs and 49 investigational drugs, with 230 compounds previously unreported.

Robotic High-Throughput Biomanufacturing and Functional Differentiation of Human Pluripotent Stem Cells

This paper develops a robotic platform for high-throughput manufacturing and differentiation of human pluripotent stem cells, validated through molecular and functional analyses.

Massive-scale biological activity-based modeling identifies novel antiviral leads against SARS-CoV-2

This paper develops a biological activity-based modeling approach to identify novel antiviral compounds against SARS-CoV-2 with high hit rates in live virus assays.

Discovery of Synergistic and Antagonistic Drug Combinations against SARS-CoV-2 In Vitro

This study identifies synergistic and antagonistic drug combinations against SARS-CoV-2 in vitro using in silico prioritization and experimental testing.

An Enzymatic TMPRSS2 Assay for Assessment of Clinical Candidates and Discovery of Inhibitors as Potential Treatment of COVID-19

The paper describes an enzymatic TMPRSS2 assay for inhibitor discovery and profiling of FDA-approved therapeutics, showing varying potencies of tested compounds.

Real-time sharing of drug screening data on the NCATS OpenData Portal accelerates translational research

This paper describes the NCATS OpenData Portal, a platform for real-time sharing of drug screening data that accelerates translational research by enabling immediate access to large-scale datasets.

The SARS-CoV-2 cytopathic effect is blocked with autophagy modulators

The paper identifies six autophagy modulators that block SARS-CoV-2 cytopathic effects in Vero-E6 cells with EC50 values between 2.0 and 13 µM.

An Integrated Systems Biology Approach Identifies the Proteasome as a Critical Host Machinery for ZIKV and DENV Replication

The paper identifies the proteasome as critical for ZIKV and DENV replication through three systems biology approaches and finds proteasome inhibitors suppress both viruses.

A Versatile Polypharmacology Platform Promotes Cytoprotection and Viability of Human Pluripotent and Differentiated Cells

The paper identifies a small molecule cocktail, CEPT, that enhances the viability and cytoprotection of human pluripotent and differentiated cells through multi-target drug combinations.

Keeping it clean: the cell culture quality control experience at the National Center for Advancing Translational Sciences

The paper describes NCATS's implementation of mycoplasma and STR testing to improve cell line quality, reducing contamination and misidentification in translational research.

Discovery and optimization of piperazine-1-thiourea-based human phosphoglycerate dehydrogenase inhibitors

The paper develops a biochemical assay to screen for PHGDH inhibitors, identifies piperazine-1-thiourea compounds, and evaluates their biological impact on serine metabolism in cancer cells.

Assessing Inhibitors Of Mutant Isocitrate Dehydrogenase Using A Suite Of Pre-Clinical Discovery Assays

The paper evaluates inhibitors of mutant IDH1 and IDH2 using biochemical and cell-based assays to identify effective compounds for cancer therapy.