drug-discovery

Documents about drug-discovery

• Computational renaissance in herbal medicine: A 20-year bibliometric deciphering of molecular dynamics simulations reshaping traditional Chinese medicine drug discovery.#13548NCBI PubMed Central
• Modernising antiviral drug discovery: harnessing medicinal plants through machine learning and metabolomics to target the SARS-CoV-2 main protease.#30571NCBI PubMed Central
• Widespread data leakage inflates accuracy and corrupts biomarker discovery in cancer drug response prediction#156699Unpaywall
• Optimising the structural and ionic conductivity of bismuth tantalate fluorites through rare-earth element doping#289866Universiti Putra Malaysia Institutional Repository
• Chemical Profiling and Scaffold-Based Drug-Discovery Analysis of Bioactive Compounds from Ceratonia siliqua L. with Computational and Biological Validation.#312570NCBI PubMed Central
• The Target ALS Global Natural History Study: Cross-platform proteomics to accelerate biofluid biomarker and drug target discovery in amyotrophic lateral sclerosis#390886bioRxiv / medRxiv
• Structure-based insights into PDE4B-selective inhibition by ginger phenolics: an integrated molecular docking and dynamics study#413421Universiti Putra Malaysia Institutional Repository
• Drug Discovery for Parkinson's With Mutations in the GBA Gene#904644ClinicalTrials.gov
• Acmella uliginosa (Sw.) Cass hampers complete Freund's adjuvant-induced arthritis in rats by inhibiting the VEGF axis#201276Universiti Putra Malaysia Institutional Repository
• The Sparse Matrix of Drug Discovery: Sex, Race, and a Genomic Equity Index Across 40.8 Million Patients in 77,770 Clinical Trials#287275bioRxiv / medRxiv
• Synthesis, screening and validation of cysteine-reactive fragments as chikungunya virus protease inhibitors#368421Open Research
• Next-generation Janus kinase inhibitors: Integrating synthetic innovation, structural biology, and computational design for precision drug discovery#4503Europe PMC
• Design, Synthesis, and NMR-Guided Characterization of a Targeted Covalent Inhibitor-Like Molecule against Ivyp1 from P. aeruginosa#307634DigitalCommons@Kennesaw State University
• Pharmacogenomics knowledge and implementation readiness among community pharmacists in Jordan: A national cross-sectional study#203147PLOS
• Synthesis, in vitro and in silico evaluation of halogenated xanthone and benzophenone derivatives as antibacterial agents against acne-causing bacteria#214496Universiti Putra Malaysia Institutional Repository
• Synthesis, in vitro and in silico studies of diarylpentadienone analogues as anti-tyrosinase and anti-melanogenic agents#306303Universiti Putra Malaysia Institutional Repository
• Rigorous Evaluation of Large Language Models for Malaria Drug Discovery: Trade-offs in Performance, Scale, and Resource Utility#656854arXiv (OAI Expanded)
• Rigorous Evaluation of Large Language Models for Malaria Drug Discovery: Trade-offs in Performance, Scale, and Resource Utility#658990arXiv (All)
• FragBERTa: a fragment-aware molecular representation model with sequential attachment-based fragment embeddings#664467Digital Commons @ Michigan Tech
• A Machine Learning Platform for Isoform-Specific Identification and Profiling of Human Carbonic Anhydrase Inhibitors#185567IRIS
• Benchmark antimicrobial and non-antimicrobial peptide datasets#353642Figshare
• Mitogen-activated protein kinase kinase 4 (MKK4) as a promising therapeutic target in liver diseases: a review#4739Europe PMC
• Multi-omics and artificial intelligence for precision drug discovery and potential clinical applications#252066Springer Nature OA
• Centralized Review of Alzheimer’s Disease and Related Dementias Biomedical Repositories and Computational Methods#314719Europe PMC
• CRC-associated and healthy microbiome-derived candidate peptide resources#353641Figshare
• A Comprehensive In-Silico Pipeline for the Discovery of Non-toxic, Stable Antimicrobial Peptides From Databases for Targeting Multi-Drug Resistant K. pneumoniae.#440745NCBI PubMed Central
• In vivo cell surface proximity labeling and blood-brain barrier target discovery with TORCH#651650eScholarship
• Structure-based discovery of opioid analgesics with reduced side effects#612045eScholarship
• Exosomes in diabetic kidney disease: pathogenesis, biomarker discovery, and emerging therapeutics-a comprehensive systematic review#4544Europe PMC
• Electrochemical sensing of metoclopramide using a green-synthesised reduced graphene oxide and poly(3-methylthiophene)-modified glassy carbon electrode#201295Universiti Putra Malaysia Institutional Repository
• Artificial intelligence and ultra-high performance computing methods and experiments for drug discovery: virtual screening, deep learning, molecular dynamics simulations, ADMET modelling, and experimental validation.#653512NCBI PubMed Central
• A Targeted Redox-Active Dual-Action Pt(IV)-Mn(II) Prodrug Displays Enhanced In Vivo Anticancer Activity#685934ScholarBank@NUS
• Symbolic Neural Generation with Applications to Lead Discovery in Drug Design#820269arXiv (All)
• Effect of pH on optical and physicochemical properties of green synthesized carbon quantum dots (CQDs) for dye-sensitized solar cell#428836Universiti Putra Malaysia Institutional Repository
• Intrinsic apoptosis in nematodes: Evolutionary plasticity and biotechnological opportunities#460281Figshare
• Computational approaches in drug discovery: strategies to address polypharmacology and the synthesis/optimization of lead compounds#644144IRIS
• Molecular Docking and In Silico Evaluation of Beluntas (Pluchea indica) Phytochemicals as Potential Angiotensin-Converting Enzyme Inhibitors for Hypertension Treatment#308424Institute for Research and Community Services Universitas Muhammadiyah Palangkaraya
• Therapeutic frontiers in ALS: iPSC-based drug discovery, cell therapy, and gene therapy-Advances through 2026#353872Europe PMC
• Garcinoic acid: A vitamin E metabolite-mimetic scaffold linking nuclear receptor pharmacology to inflammatory signaling and biomimetic drug discovery#1002092S-Space: Seoul National University
• Various Amino Acids/Protein Drugs Potential of Herbal Plants: A Natural Alternative to Conventional Therapy#404899Zenodo (CERN)
• AI-driven scaffold-hopping of Embelia ribes embelin yields a topical-friendly anti-fibrotic candidate (EMB-3): an in silico case study for skin scar regeneration#195159Zenodo
• Comparative in silico characterization of virulence factors in major Brucella species reveals potential targets for vaccine and drug target discovery#308607Muğla Sıtkı Koçman University Institutional Repository
• Enhancing the Outcome of Crystallographic Fragment Screening by Choosing the Optimal Protein Crystal Form#234809edoc-Server
• From neural development to regenerative medicine: A research journey in stem cell biology, spinal cord repair, and iPSC-based drug discovery#669749Europe PMC
• Imputation versus prediction: applications in machine learning for drug discovery#261214Apollo
• A Comprehensive In-Silico Pipeline for the Discovery of Non-toxic, Stable Antimicrobial Peptides From Databases for Targeting Multi-Drug Resistant K. pneumoniae#810034DigitalCommons@Kennesaw State University
• Pocket-Surface Discrete Differential Geometry as a Leakage-Robust Feature Class for Protein–Ligand Binding Affinity Prediction#312252Muğla Sıtkı Koçman University Institutional Repository
• Supplementary file 1_Repurposed metformin–apigenin combination therapy for metabolic dysfunction-associated steatohepatitis: from integrative multi-omics discovery to in vivo validation.xlsx#642746Figshare
• Supplementary file 2_Repurposed metformin–apigenin combination therapy for metabolic dysfunction-associated steatohepatitis: from integrative multi-omics discovery to in vivo validation.docx#642747Figshare
• Centralized Review of Alzheimer's Disease and Related Dementias Biomedical Repositories and Computational Methods#810033DigitalCommons@Kennesaw State University