出版物和引文

Development and Validation of a Phenotypic High-Content Imaging Assay for Assessing the Antiviral Activity of Small-Molecule Inhibitors Targeting Zika Virus

High-Throughput Drug Screening Identifies a Potent Wnt Inhibitor that Promotes Airway Basal Stem Cell Homeostasis

Modeling Progressive Fibrosis with Pluripotent Stem Cells Identifies an Anti-fibrotic Small Molecule

Exploring the new horizons of drug repurposing: A vital tool for turning hard work into smart work

Review of Drug Repositioning Approaches and Resources

D3R Grand Challenge 2: Blind Prediction of Protein-Ligand Poses, Affinity Rankings, and Relative Binding Free Energies

D3R grand challenge 2015: Evaluation of protein-ligand pose and affinity predictions

A comprehensive model for assessment of liver stage therapies targeting Plasmodium vivax and Plasmodium falciparum

MPX-004 and MPX-007: New Pharmacological Tools to Study the Physiology of NMDA Receptors Containing the GluN2A Subunit

Plasmodium vivax Liver and Blood Stages Recruit the Druggable Host Membrane Channel Aquaporin-3

Optimal 10-Aminoartemisinins With Potent Transmission-Blocking Capabilities for New Artemisinin Combination Therapies–Activities Against Blood Stage P. falciparum Including PfKI3 C580Y Mutants and Liver Stage P. berghei Parasites

Discovery of Anti-Amoebic Inhibitors from Screening the MMV Pandemic Response Box on Balamuthia mandrillaris, Naegleria fowleri, and Acanthamoeba castellanii

Lack of Influence of Substrate on Ligand Interaction with the Human Multidrug and Toxin Extruder, MATE1

Development of a High Throughput Screen for the Identification of Inhibitors of Peptidoglycan O-Acetyltransferases, New Potential Antibacterial Targets

Predictive modeling targets thymidylate synthase ThyX in Mycobacterium tuberculosis

Discovery of a small molecule promoting mouse and human osteoblast differentiation via activation of p38 MAPK-beta

Identification of 4-Amino-Thieno[2,3-d]Pyrimidines as QcrB Inhibitors in Mycobacterium tuberculosis

Predicting kinase inhibitors using bioactivity matrix derived informer sets

Neuronal PAS domain 2 (Npas2) facilitated osseointegration of titanium implant with rough surface through a neuroskeletal mechanism

Topical small molecule granzyme B inhibitor improves remodeling in a murine model of impaired burn wound healing

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

Small molecule inhibition of cGAS reduces interferon expression in primary macrophages from autoimmune mice

Discovery of LRE1 as a specific and allosteric inhibitor of soluble adenylyl cyclase

Fatostatin Inhibits Cancer Cell Proliferation by Affecting Mitotic Microtubule Spindle Assembly and Cell Division

Novel Cephalosporins Selectively Active on Nonreplicating Mycobacterium tuberculosis

The Internet as Scientific Knowledge Base: Navigating the Chem-Bio Space

Quantitative high-throughput screening assays for the discovery and development of SIRPα-CD47 interaction inhibitors

New Quinolone-Based Thiosemicarbazones Showing Activity Against Plasmodium falciparum and Mycobacterium tuberculosis

4-Aryl pyrrolidines as a novel class of orally efficacious antimalarial agents. Part 1: Evaluation of 4-aryl-N-benzylpyrrolidine-3-carboxamides

Cinnamoyl-Oxaborole Amides: Synthesis and Their in Vitro Biological Activity

Machine Learning Model Analysis and Data Visualization with Small Molecules Tested in a Mouse Model of Mycobacterium tuberculosis Infection (2014–2015)

Fluorescent RNA aptamers as a tool to study RNA-modifying enzymes

Bilayer Effects of Antimalarial Compounds

Parallel Worlds of Public and Commercial Bioactive Chemistry Data

Open Drug Discovery Teams: A Chemistry Mobile App for Collaboration

Ambient Ionization–Accurate Mass Spectrometry (AMI-AMS) for the Identification of Nonvisible Set-off in Food-Contact Materials

Redefining Cheminformatics with Intuitive Collaborative Mobile Apps

Structure Activity Relationship for FDA Approved Drugs as Inhibitors of the Human Sodium Taurocholate Co-transporting Polypeptide (NTCP)

Novel Inhibitors of InhA Efficiently Kill Mycobacterium tuberculosis under Aerobic and Anaerobic Conditions

Further Structure-Activity Relationship Studies on 8-Substituted-3-[2-(diarylmethoxyethylidenyl)]-8-azabicyclo[3.2.1]octane Derivatives at Monoamine Transporters

Molecular Determinants of Ligand Selectivity for the Human Multidrug and Toxin Extruder Proteins MATE1 and MATE2-K

Drug Discovery for Schistosomiasis: Hit and Lead Compounds Identified in a Library of Known Drugs by Medium-Throughput Phenotypic Screening

Drug screens of NGLY1 deficiency in worm and fly models reveal catecholamine, NRF2 and anti-inflammatory-pathway activation as potential clinical approaches

Repurposing the aldose reductase inhibitor and diabetic neuropathy drug epalrestat for the congenital disorder of glycosylation PMM2-CDG

Urea Derivatives of 2-Aryl-benzothiazol-5-amines: A New Class of Potential Drugs for Human African Trypanosomiasis

Discovery of N-(2-aminoethyl)-N-benzyloxyphenyl benzamides: New potent Trypanosoma brucei inhibitors

Chemical dissection of the cell cycle: probes for cell biology and anti-cancer drug development

Identification and Characterization of Hundreds of Potent and Selective Inhibitors of Trypanosoma brucei Growth from a Kinase-Targeted Library Screening Campaign

Optimization of Methionyl tRNA-Synthetase Inhibitors for Treatment of Cryptosporidium Infection

Pruned Machine Learning Models to Predict Aqueous Solubility

A Cell-based Screen in Actinomyces oris to Identify Sortase Inhibitors

Probing the Open Global Health Chemical Diversity Library for Multistage-Active Starting Points for Next-Generation Antimalarials

Optimization of Physicochemical Properties for 4-Anilinoquinazoline Inhibitors of Trypanosome Proliferation

Versatility of 7-Substituted Coumarin Molecules as Antimycobacterial Agents, Neuronal Enzyme Inhibitors and Neuroprotective Agents

Addressing the Metabolic Stability of Antituberculars through Machine Learning

Development of a Novel Lead that Targets M. tuberculosis Polyketide Synthase 13

Documenting and Harnessing the Biological Potential of Molecules in Distributed Drug Discovery (D3) Virtual Catalogs

Targeting phenotypically tolerant Mycobacterium tuberculosis

A small molecule screen to identify regulators of let-7 targets

Computational Cell Cycle Profiling of Cancer Cells for Prioritizing FDA-Approved Drugs with Repurposing Potential

Repurposing human Aurora kinase inhibitors as leads for anti-protozoan drug discovery

Synthesis and evaluation of human phosphodiesterases (PDE) 5 inhibitor analogs as trypanosomal PDE inhibitors. 2. Tadalafil analogs

Protozoan Parasite Growth Inhibitors Discovered by Cross-Screening Yield Potent Scaffolds for Lead Discovery

The Pharmaceutical Commons: Sharing and Exclusion in Global Health Drug Development

Evaluation of pyrrolidine and pyrazolone derivatives as inhibitors of trypanosomal phosphodiesterase B1 (TbrPDEB1)

Development of a microbial dose response visualization and modelling application for QMRA modelers and educators

3D Chemical Similarity Networks for Structure-Based Target Prediction and Scaffold Hopping

Identification of “Preferred” Human Kinase Inhibitors for Sleeping Sickness Lead Discovery. Are Some Kinases Better than Others for Inhibitor Repurposing?

Establishment of a Structure–Activity Relationship of 1H-Imidazo[4,5-c]quinoline-Based Kinase Inhibitor NVP-BEZ235 as a Lead for African Sleeping Sickness

Synthesis and assessment of catechol diether compounds as inhibitors of trypanosomal phosphodiesterase B1 (TbrPDEB1)

Potent and Selective Inhibition of Plasma Membrane Monoamine Transporter by HIV Protease Inhibitors

Antiprion compounds that reduce PrPSc levels in dividing and stationary-phase cells

Human Immunodeficiency Virus Protease Inhibitors Interact with ATP Binding Cassette Transporter 4/Multidrug Resistance Protein 4: A Basis for Unanticipated Enhanced Cytotoxicity

Small molecule drug screening in Drosophila identifies the 5HT2A receptor as a feeding modulation target

Synthesis and evaluation of human phosphodiesterases (PDE) 5 inhibitor analogs as trypanosomal PDE inhibitors. 1. Sildenafil analogs

EVALUATION OF AROMATIC 6-SUBSTITUTED THIENOPYRIMIDINES AS SCAFFOLDS AGAINST PARASITES THAT CAUSE TRYPANOSOMIASIS, LEISHMANIASIS, AND MALARIA

Identification of Potent Inhibitors of the Trypanosoma brucei Methionyl-tRNA Synthetase via High Throughput Orthogonal Screening

Finding New Collaboration Models for Enabling Neglected Tropical Disease Drug Discovery

Novel compounds lowering the cellular isoform of the human prion protein in cultured human cells

Transgenic parasites accelerate drug discovery

The Affinity of D2-Like Dopamine Receptor Antagonists Determines the Time to Maximal Effect on Cocaine Self-Administration

Identification of Novel Activators of Constitutive Androstane Receptor from FDA-approved Drugs by Integrated Computational and Biological Approaches

Validation of the proteasome as a therapeutic target in Plasmodium using an epoxyketone inhibitor with parasite-specific toxicity

Identifying apicoplast-targeting antimalarials using high-throughput compatible approaches

A molecular screening approach to identify and characterize inhibitors of glioblastoma stem cells

A High-Throughput Screen To Identify Inhibitors of ATP Homeostasis in Non-replicating Mycobacterium tuberculosis

Kinetoplastids: related protozoan pathogens, different diseases

BioChemUDM: a unified data model for compounds and assays

Hybrid Machine-User Learning System and Process for Identifying, Accurately Selecting and Storing Scientific Data

Systems And Methods For Generating And Searching A Chemical Compound Database

Systems and methods for generating reproduced order-dependent representations of a chemical compound