出版物和引文

Combined crystallographic fragment screening and deep mutational scanning enable discovery of Zika virus NS2B-NS3 protease inhibitors.

A drug repurposing approach reveals targetable epigenetic pathways in Plasmodium vivax hypnozoites.

Advancing large-molecule discovery with a unified digital platform for data analysis and workflow management.

Barbituric Acid Derivatives as Covalent Inhibitors of Leishmania braziliensis Dihydroorotate Dehydrogenase.

Prediction of enzyme inhibition (IC50) using a combination of protein-ligand docking and semiempirical quantum mechanics.

Open-science discovery of DNDI-6510, a compound that addresses genotoxic and metabolic liabilities of the COVID Moonshot SARS-CoV-2 Mpro lead inhibitor.

Small-molecule dissolution of stress granules by redox modulation benefits ALS models.

Antifungal Structure-Activity Relationship Studies of Broad-Spectrum Phenothiazines.

Discovery of synthetic small molecules targeting the central regulator of Salmonella pathogenicity.

The mosquitocidal activity of isoxazoline derivatives afoxolaner, lotilaner, and fluralaner are not affected by mosquito sugar or antibiotic treatment.

Identification of acrylamide-based covalent inhibitors of SARS-CoV-2 (SCoV-2) Nsp15 using high-throughput screening and machine learning.

Identification of chemical features that influence mycomembrane permeation and antitubercular activity.

Crystallographic fragment screening and deep mutational scanning of Zika virus NS2B-NS3 protease enable development of resistance-resilient inhibitors.

Crystallographic fragment screening and deep mutational scanning of Zika virus NS2B-NS3 protease enable development of resistance-resilient inhibitors.

Cyclic Peptide Natural Product Inspired Inhibitors of the Free-Living Amoeba Balamuthia mandrillaris.

Oxazole-Based Ferroptosis Inhibitors with Promising Properties to Treat Central Nervous System Diseases.

Systematic in vitro evolution in Plasmodium falciparum reveals key determinants of drug resistance.

Screening the Global Health Priority Box against Plasmodium berghei liver stage parasites using an inexpensive luciferase detection protocol.

Bioassay protocol metadata annotation: Proposed standards adoption.

Principles of paralog-specific targeted protein degradation engaging the C-degron E3 KLHDC2.

A data science roadmap for open science organizations engaged in early-stage drug discovery.

Identification of a macrocyclic compound targeting the lassa virus polymerase.

High-throughput screening identifies broad-spectrum Coronavirus entry inhibitors.

A Drug Repurposing Approach Reveals Targetable Epigenetic Pathways in Plasmodium vivax Hypnozoites.

Identification of fungal natural products with potent inhibition in Toxoplasma gondii.

Lead Optimization of the 5-Phenylpyrazolopyrimidinone NPD-2975 toward Compounds with Improved Antitrypanosomal Efficacy.

In Vitro Antimalarial Activity of Trichothecenes against Liver and Blood Stages of Plasmodium Species.

Antiplasmodial peptaibols act through membrane directed mechanisms.

Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.

Sheptide A: an antimalarial cyclic pentapeptide from a fungal strain in the Herpotrichiellaceae.

Optimizing Precision Medicine for Breast Cancer Brain Metastases with Functional Drug Response Assessment.

Appraisal of Fungus-Derived Xanthoquinodins as Broad-Spectrum Anti-Infectives Targeting Phylogenetically Diverse Human Pathogens.

AI-Assisted chemical probe discovery for the understudied Calcium-Calmodulin Dependent Kinase, PNCK.

WssI from the Gram-negative bacterial cellulose synthase is an O-acetyltransferase that acts on cello-oligomers with several acetyl donor substrates.

Identification of novel anti-amoebic pharmacophores from kinase inhibitor chemotypes.

Quinolone-3-amidoalkanol: A New Class of Potent and Broad-Spectrum Antimicrobial Agent.

Biomedical data analyses facilitated by open cheminformatics workflows.

From PERK to RIPK1: Design, synthesis and evaluation of novel potent and selective necroptosis inhibitors.

To Target or Not to Target Schistosoma mansoni Cyclic Nucleotide Phosphodiesterase 4A?

Human Polo-like Kinase Inhibitors as Antiplasmodials.

30th Annual GP2A Medicinal Chemistry Conference.

Turning high-throughput structural biology into predictive inhibitor design.

In vitro assessment of Neuronal PAS domain 2 mitigating compounds for scarless wound healing.

Identification of a Class of WNK Isoform-Specific Inhibitors Through High-Throughput Screening.

Discovery of New Zika Protease and Polymerase Inhibitors through the Open Science Collaboration Project OpenZika.

A small-molecule myosin inhibitor as a targeted multi-stage antimalarial

Identification and Characterization of Novel Small-Molecule SMOX Inhibitors.

Single-cell RNA profiling of Plasmodium vivax-infected hepatocytes reveals parasite- and host- specific transcriptomic signatures and therapeutic targets.

Human liver organoids for disease modeling of fibrolamellar carcinoma.

GEN Interview—Overcoming Challenges in Biological Data Management

3-nitroimidazo[1,2-b]pyridazine as a novel scaffold for antiparasitics with sub-nanomolar anti-Giardia lamblia activity.

Cationic Geminoid Peptide Amphiphiles Inhibit DENV2 Protease, Furin, and Viral Replication.

The Next Frontier of Environmental Unknowns: Substances of Unknown or Variable Composition, Complex Reaction Products, or Biological Materials (UVCBs).

Semi-Synthetic Analogues of Cryptolepine as a Potential Source of Sustainable Drugs for the Treatment of Malaria, Human African Trypanosomiasis, and Cancer.

Applied Machine Learning Toward Drug Discovery Enhancement: Leishmaniases as a Case Study.

433 Is miR let-7c protective against Acute Chest Syndrome in Sickle Cell Disease?

434 In silico ADMET optimization and preliminary biologic activity of novel spermine oxidase inhibitors as neuroprotective agents

435 Age-dependent Regulation of Follicle-Stimulating Hormone N-glycosylation in Female Gonadotrope Cells

Polychlorinated cyclopentenes from a marine derived Periconia sp. (strain G1144).

Metabolic, Pharmacokinetic, and Activity Profile of the Liver Stage Antimalarial (RC-12).

Benzylic Dehydroxylation of Echinocandin Antifungal Drugs Restores Efficacy against Resistance Conferred by Mutated Glucan Synthase.

A highly sensitive cell-based luciferase assay for high-throughput automated screening of SARS-CoV-2 nsp5/3CLpro inhibitors.

Identification of β-Lactams Active against Mycobacterium tuberculosis by a Consortium of Pharmaceutical Companies and Academic Institutions.

Differential Growth Rates and In Vitro Drug Susceptibility to Currently Used Drugs for Multiple Isolates of Naegleria fowleri.

"Genetics Algorithm Approaches of Cheminformatics Reengineering Process"

Single-cell RNA profiling of Plasmodium vivax-infected hepatocytes reveals parasite- and host- specific transcriptomic signatures and therapeutic targets

Identification of Leucinostatins from Ophiocordyceps sp. as Antiparasitic Agents against Trypanosoma cruzi.

Therapeutic downregulation of neuronal PAS domain 2 (Npas2) promotes surgical skin wound healing.

Therapeutic downregulation of neuronal PAS domain 2 (Npas2) promotes surgical skin wound healing

UV-adVISor: Attention-Based Recurrent Neural Networks to Predict UV-Vis Spectra.

The transcriptome of Balamuthia mandrillaris trophozoites for structure-guided drug design.

Boronic ester derivative-dependent activity of parthenolide analogues

Boronic ester derivative-dependent activity of parthenolide analogues

Open Science Discovery of Oral Non-Covalent SARS-CoV-2 Main Protease Inhibitors

Turning high-throughput structural biology into predictive inhibitor design

Probing the distinct chemosensitivity of Plasmodium vivax liver stage parasites and demonstration of 8-aminoquinoline radical cure activity in vitro.

Molecular Dynamics Simulations Identify Tractable Lead-like Phenyl-Piperazine Scaffolds as eIF4A1 ATP-competitive Inhibitors

Design, synthesis, and preliminary evaluation of a potential synthetic opioid rescue agent.

Cyclic Tetrapeptide HDAC Inhibitors with Improved Plasmodium falciparum Selectivity and Killing Profile.

Present and future collaborative drug discovery informatics innovations

University of Central Florida Campus-Wide Deep Dive

Using Machine Learning to Parse Chemical Mixture Descriptions.

Identification of Novel Therapeutic Targets for Fibrolamellar Carcinoma Using Patient-Derived Xenografts and Direct-from-Patient Screening.

Identification of Leucinostatins from Ophiocordyceps sp. as Antiparasitic Agents Against Trypanosoma cruzi

Small-molecule inhibition of Lats kinases may promote Yap-dependent proliferation in postmitotic mammalian tissues

Structure Activity Relationship of N-Substituted Phenyldihydropyrazolones Against Trypanosoma cruzi Amastigotes.

Synthesis of Mono- and Bisperoxide-Bridged Artemisinin Dimers to Elucidate the Contribution of Dimerization to Antimalarial Activity.

Synthetic Derivatives of Ciclopirox are Effective Inhibitors of Cryptococcus neoformans.

Easy-To-Access Quinolone Derivatives Exhibiting Antibacterial and Anti-Parasitic Activities

Probing the distinct chemosensitivity of Plasmodium vivax liver stage parasites and demonstration of 8-aminoquinoline radical cure activity in vitro

Multistage and transmission-blocking targeted antimalarials discovered from the open-source MMV Pandemic Response Box

EdU incorporation to assess cell proliferation and drug susceptibility for the brain-eating amoeba, Naegleria fowleri

Chemsearch: collaborative compound libraries with structure-aware browsing

Identification of β-Lactams Active against Mycobacterium tuberculosis by a Consortium of Pharmaceutical Companies and Academic Institutions

Dasatinib response in acute myeloid leukemia is correlated with FLT3/ITD, PTPN11 mutations and a unique gene expression signature

Ubiquitous selection for mecA in community-associated MRSA across diverse chemical environments.

Chagas Disease: Perspectives on the Past and Present and Challenges in Drug Discovery

COVID Moonshot: Open Science Discovery of SARS-CoV-2 Main Protease Inhibitors by Combining Crowdsourcing, High-Throughput Experiments, Computational Simulations, and Machine Learning

MEK is a promising target in the basal subtype of bladder cancer.

Open Science Discovery of Oral Non-Covalent SARS-CoV-2 Main Protease Inhibitor Therapeutics

Pan-cancer single-cell RNA-seq identifies recurring programs of cellular heterogeneity.

The transcriptome of Balamuthia mandrillaris trophozoites for structure-based drug design

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

Machine Learning Algorithm Identifies an Antibiotic Vocabulary for Permeating Gram-Negative Bacteria.

Multistage and transmission-blocking targeted antimalarials discovered from the open-source MMV Pandemic Response Box

Discovery of anti-amoebic inhibitors from screening the MMV Pandemic Response Box on Balamuthia mandrillaris, Naegleria fowleri and Acanthamoeba castellanii

L-bodies are novel RNA-protein condensates driving RNA transport in Xenopus oocytes

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

In Vitro Screening of the Open-Source Medicines for Malaria Venture Malaria and Pathogen Boxes To Discover Novel Compounds with Activity against Balamuthia mandrillaris.

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

Synthesis and antimycobacterial activity of disubstituted benzyltriazoles

Pan-cancer single cell RNA-seq uncovers recurring programs of cellular heterogeneity

Predicting kinase inhibitors using bioactivity matrix derived informer sets

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

Next-Generation Phenotypic Screening in Early Drug Discovery for Infectious Diseases.

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

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

Discovery of a Small Molecule Promoting Mouse and Human Osteoblast Differentiation via Activation of p38 MAPK-β.

Phenyldihydropyrazolones as Novel Lead Compounds Against Trypanosoma cruzi

4-Aryl Pyrrolidines as a Novel Class of Orally Efficacious Antimalarial Agents. Part 1: Evaluation of 4-Aryl- N-benzylpyrrolidine-3-carboxamides.

How to develop a drug target ontology: KNowledge acquisition and representation methodology (KNARM)

Derivatisation of Parthenolide to Address Chemoresistant Chronic Lymphocytic Leukaemia

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

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

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

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

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

Data Mining and Computational Modeling of High-Throughput Screening Datasets.

A multitarget approach to drug discovery inhibiting Mycobacterium tuberculosis PyrG and PanK.

D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.

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

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

Documenting and harnessing the biological potential of molecules in Distributed Drug Discovery (D3) virtual catalogs

A Phenotypic Based Target Screening Approach Delivers New Antitubercular CTP Synthetase Inhibitors

Collaborative drug discovery for More Medicines for Tuberculosis (MM4TB).

Learning from the past for TB drug discovery in the future.

D3R Grand Challenge 2015: Evaluation of Protein-Ligand Pose and Affinity Predictions

Raising awareness of the importance of funding for tuberculosis small-molecule research

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

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

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

Novel Cephalosporins Selectively Active on Nonreplicating Mycobacterium tuberculosis

Predictive modeling targets thymidylate synthase ThyX in Mycobacterium tuberculosis.

BioAssay templates for the semantic web

Peer Review #3 of "BioAssay templates for the semantic web (v0.1)"

BioAssay templates for the semantic web

BioAssay templates for the semantic web

Illustrating and homology modeling the proteins of the Zika virus.

Fluorescent RNA Aptamers as a Tool to Study RNA-Modifying Enzymes

Open drug discovery for the Zika virus

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

Open Source Bayesian Models. 3. Composite Models for Prediction of Binned Responses

Chapter 16:Small-molecule Bioactivity Databases

Bilayer Effects of Antimalarial Compounds.

Combining Metabolite-Based Pharmacophores with Bayesian Machine Learning Models for Mycobacterium tuberculosis Drug Discovery.

Predicting Mouse Liver Microsomal Stability with “Pruned” Machine Learning Models and Public Data

Thermodynamic Proxies to Compensate for Biases in Drug Discovery Methods

Making Transporter Models for Drug-Drug Interaction Prediction Mobile

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

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

Small molecules with antiviral activity against the Ebola virus.

Bring out your dead.

A common feature pharmacophore for FDA-approved drugs inhibiting the Ebola virus

Collaboration for rare disease drug discovery research

Computational prediction and validation of an expert's evaluation of chemical probes.

Fast and accurate semantic annotation of bioassays exploiting a hybrid of machine learning and user confirmation.

Peer Review #1 of "Fast and accurate semantic annotation of bioassays exploiting a hybrid of machine learning and user confirmation (v0.1)"

Peer Review #2 of "Fast and accurate semantic annotation of bioassays exploiting a hybrid of machine learning and user confirmation (v0.1)"

New target prediction and visualization tools incorporating open source molecular fingerprints for TB Mobile 2.0

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

Bigger data, collaborative tools and the future of predictive drug discovery.

Collaborative Innovation in Drug Discovery - Academic, Commercial, and Biodefense Case Studies for Collaborative Drug Discovery: Potential for Disrupting Drug Discovery

Looking back to the future: predicting in vivo efficacy of small molecules versus Mycobacterium tuberculosis.

Bayesian models for screening and TB Mobile for target inference with Mycobacterium tuberculosis

Fusing dual-event data sets for Mycobacterium tuberculosis machine learning models and their evaluation.

Combining Computational Methods for Hit to Lead Optimization in Mycobacterium Tuberculosis Drug Discovery

Enhancing hit identification in Mycobacterium tuberculosis drug discovery using validated dual-event Bayesian models.

Trypanosomatid Diseases: Molecular Routes to Drug Discovery - Computational Approaches and Collaborative Drug Discovery for Trypanosomal Diseases

Bayesian Models Leveraging Bioactivity and Cytotoxicity Information for Drug Discovery

Structure–Activity Relationship for FDA Approved Drugs As Inhibitors of the Human Sodium Taurocholate Cotransporting Polypeptide (NTCP)

Cheminformatics workflows using mobile apps

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

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

Novel inhibitors of InhA efficiently kill Mycobacterium tuberculosis under aerobic and anaerobic conditions

In silico repositioning of approved drugs for rare and neglected diseases

Essential Metabolites of Mycobacterium tuberculosis and Their Mimics

Computational databases, pathway and cheminformatics tools for tuberculosis drug discovery

Chemical target and pathway toxicity mechanisms defined in primary human cell systems

Competitive collaboration in the pharmaceutical and biotechnology industry.

Novel web-based tools combining chemistry informatics, biology and social networks for drug discovery.

Open Source Drug Discovery: Finding a Niche (or Maybe Several)

Library Services Alliance of New Mexico. 1994 Annual report

Country Energy Profile, South Africa

Greg`s quick-n-EZ guide to EPICS 3.11.6

Case study 3: Monash University, a strategic approach

Phenyldihydropyrazolones as Novel Lead Compounds Against Trypanosoma cruzi

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

Systems And Methods For Generating And Searching A Chemical Compound Database

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