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30 results for “FDA approved drugs”
TOP-100 DOCKING POSES OF FDA APPROVED DRUGS AND DRUGS IN CLINICAL INVESTIGATION AT SARS-CoV2 MAIN PROTEASE
<p>7922 compounds were downloaded from NPC database (https://tripod.nih.gov/npc/). In order<br> to eliminate the non-specific binders, some criteria including molecular weight, between 100 to<br> 1000 g/mol; number of rotatable bonds, <100; number of atoms, between 10 and 100; number<br> of aliphatic and aromatic rings, <10; number of hydrogen-bond acceptor and donors, <10 were<br> set and as a result the total number of compounds was decreased to 6654. These ligands were<br> prepared using LigPrep module of Maestro at neutral pH (LigPrep, Schrodinger v.2017). In<br> molecular docking, we used following protein structure: SARS-CoV2 Main Protease, (PDB, 6LU7). The protein<br> was prepared using Protein Preparation module of Maestro. PROPKA was used for<br> determination of protonation states of amino acid residues. Restrained minimization was<br> performed with OPLS3 force field for the protein using 0.3 Å heavy atom convergence.<br> Docking was performed with Glide/SP using default settings. Top-100 docking poses were provided.</p>
TOP-100 DOCKING POSES OF FDA APPROVED AND DRUGS IN CLINICAL INVESTIGATION AT SARS-CoV2 SPIKE/ACE2 INTERFACE
<p>7922 compounds were downloaded from NPC database (https://tripod.nih.gov/npc/). In order<br> to eliminate the non-specific binders, some criteria including molecular weight, between 100 to<br> 1000 g/mol; number of rotatable bonds, <100; number of atoms, between 10 and 100; number<br> of aliphatic and aromatic rings, <10; number of hydrogen-bond acceptor and donors, <10 were<br> set and as a result the total number of compounds was decreased to 6654. These ligands were<br> prepared using LigPrep module of Maestro at neutral pH (LigPrep, Schrodinger v.2017). In<br> molecular docking, we used following protein structure: Spike Protein/ACE-2, (PDB, 6M0J). The protein<br> was prepared using Protein Preparation module of Maestro. PROPKA was used for<br> determination of protonation states of amino acid residues. Restrained minimization was<br> performed with OPLS3 force field for the protein using 0.3 Å heavy atom convergence.<br> Docking was performed with Glide/SP using default settings. Top-100 docking poses were provided.</p>
Dataset for identification of peptidomimetics and FDA approved drugs binding to novel allosteric pocket of the IRE1 RNase domain.
<p>Input files, protein-peptide and ligand docking datasets, and simulation trajectories, compressed in "rar" format. All calculations performed using the Schrödinger 2020-2 / 2020-3 software (modules Glide, Phase, Desmond). </p> <p>SI includes folders:</p> <p>1- "Peptide" folder contains the best peptide "Docking" complexes and "Pharmacophore" models </p> <p>2-"Quercitrin" folder contains the molecular "Docking", "MMGBSA" calculations, and "MD" simulation</p> <p>3-"Pemetrexed" folder contains the molecular "Docking", "MMGBSA" calculations, and "MD" simulation</p> <p> </p>
Structures of FDA-approved drugs and their active metabolites and data sets of experimental PD and PK properties
<p>Data sets are extracted from the 2024 release of the e-Drug3D Database (2118 FDA-approved drug structures)</p> <ol> <li><strong>e-Drug3D_2118.zip </strong>(contains e-Drug3D_2118.sdf)<strong> -</strong> <strong>Chemical Structures</strong> - The e-Drug3D collection in SDF format file - one 3D conformer; ionization of carboxylic acid, phosphate, phosphonate, phosphonoamide, amidinium and guanidinium groups. The datablock contains the ID, name (INN), CAS number and Status.</li> <li><strong>e-Drug3D_2118_PK.csv - </strong><strong>Pharmacokinetics</strong> - Column/field value is separated by a semicolon. It contains the e-Drug3D ID, INN (drug name), CAS number, year of approval, Status, is_or_has a metabolite, routes of administration, Volume of distribution (VD), Clearance (Cl), Plasma Protein Binding (PPB), Half-life (t1/2), Bioavailability (F), Cmax/Tmax, comment on solubility.</li> <li><strong>e-Drug3D_2118_PD.csv -</strong> <strong>Pharmacodynamics</strong> - Column/field value is separated by a semicolon. It contains the e-Drug3D ID, INN (drug name), CAS number, year of approval, Status, Primary target, ATC code(s), PDB codes and main list of drug targets.</li> <li><strong>e-Drug3D_2118_RD.csv -</strong> <strong>FDA Registration Data</strong> - Column/field value is separated by a semicolon. It contains the ID, name (INN), CAS number, First year of approval, Status, <a href="http://www.knapsackfamily.com/knapsack_core/top.php">KNApSAcK</a> or <a href="https://www.npatlas.org">NPAtlas</a> Id if natural product, all associated NDA numbers [FDA approval number, name of the label file in PDF format, company name, year of approval and commercial name of the drug] and the Indication/Therapeutic class information.</li> <li><strong>labels.tar.gz</strong> - The drug label files in PDF format (compressed directory). A label file is named with the NDA number. The NDA number is the approval number assigned by the FDA. A drug may possess several NDA numbers (see the above e-Drug3D-RD data set).</li> </ol>
Fig. 1 Screening flow, testing 1600 FDA compounds against S in Assessment of FDA-approved drugs against StrongyloideS rAtti in vitro and in vivo to identify potentially active drugs against strongyloidiasis
Fig. 1 Screening flow, testing 1600 FDA compounds against S. ratti
A Study of an Investigational Regimen Combining FDA Approved HIV Drugs in HIV-Infected Subjects
ClinicalTrials.gov study NCT00363142. IPD Sharing: Not stated. Countries: 2. Publications: 1.
Safety and Therapeutic Potential of the FDA-approved Drug Metformin for C9orf72 ALS/FTD
ClinicalTrials.gov study NCT04220021. IPD Sharing: NO. Countries: 1. Publications: 6.
Study Of An Investigational Regimen Including FDA Approved HIV Drugs In HIV-Infected Pediatric Subjects
ClinicalTrials.gov study NCT00071760. IPD Sharing: Not stated. Countries: 7. Publications: 1.
Dataset for Desai et al. "Reporting of drug benefit in FDA-approved prescription drug labeling"
<p>All FDA labels and extraction sheets to support our paper, Desai et al. "Reporting of drug benefit in FDA-approved prescription drug labeling".</p>
Identifying neprilysin-inhibiting FDA approved drugs as possible risk factors for Alzheimer's disease
<p>Although Alzheimer’s disease is the most common type of dementia, unfortunately, safe and effective treatments that could slow the progress of this progressive neurodegenerative disease are still lacking. This amplifies the importance of preventing this disease and, thus, identifying its risk factors. It has already been known that various drugs may increase the risk for Alzheimer’s disease. Here, we searched for approved drugs that may increase this risk through inhibiting neprilysin. Neprilysin is the rate-limiting enzyme in the amyloid beta clearance pathway and is even able to catalyze unphysiologically large amount of amyloid beta. Inhibitors of neprilysin may increase the risk of Alzheimer’s disease and exacerbate its progress via increasing the amounts of the accumulated amyloid beta and its secondary products.</p> <p>In this study, after predicting the blood-brain barrier (BBB) penetration of approved drugs and their metabolites, we used various computational tools to identify potential inhibitors of neprilysin among them. These tools included various structure-based approaches like docking with AutoDockZn, PLANTS, FlexX, Fitted, Molegro, and Flare and rescoring with these scoring functions: Convex-PL, GNINA, JamdaScorer, KORP-PL, RF-Score-VS, Rank Score, dG, VScore. The reliability of these methods was assessed by investigating the correlations of their predictions with experimental measurements. We also used these ligand-based approaches: 2D-QSAR modelling and similarity comparison based on feature trees.</p> <p>These <em>in silico</em> tools suggested that several drugs deserve to be further investigated beacuase of their considerable binding affinity to neprilysin and BBB penetration: aripiprazole, etoricoxib, nabumetone, fentiazac, clorotepine, pitolisant, and chloroquine. Other drugs whose BBB penetration were not predicted to be much high yet their chronic or common use may lead to consequential inhibition of neprilysin can be added to this list, like glyburide, lisinopril, cilazapril, fosinopril, prucalopride, ibersartan, valsartan, and montelukast. Further investigations, including <em>in vitro</em>, animal, and human investigations, can help mitigate the huge and rising societal and economic burden of Alzheimer’s disease globally.</p>
New Tablet Containing Two FDA Approved Anti-HIV Drugs For Antiretroviral Therapy Experienced HIV-1 Infected Subjects
ClinicalTrials.gov study NCT00044577. IPD Sharing: Not stated. Countries: 9. Publications: 0.
TAPUR: Testing the Use of Food and Drug Administration (FDA) Approved Drugs That Target a Specific Abnormality in a Tumor Gene in People With Advanced Stage Cancer
ClinicalTrials.gov study NCT02693535. IPD Sharing: Not stated. Countries: 1. Publications: 20.
A New Tablet Containing Two FDA-Approved Drugs In HIV-Infected Patients Who Have Not Received Prior Therapy
ClinicalTrials.gov study NCT00053638. IPD Sharing: Not stated. Countries: 1. Publications: 1.
A Clinical Trial of Vorinostat (MK0683, SAHA) in Combination With FDA Approved Cancer Drugs in Patients With Advanced Non-Small Cell Lung Cancer (NSCLC)(0683-056)
ClinicalTrials.gov study NCT00473889. IPD Sharing: Not stated. Countries: 0. Publications: 1.
Water networks in complexes between proteins and FDA-approved drugs
<p>Dataset to accompany manuscript - prepared protein-ligand complexes</p>
Clinical Trial of MK0683 in Combination With FDA Approved Cancer Drugs in Patients With Advanced NSCLC (MK0683-058)
ClinicalTrials.gov study NCT00423449. IPD Sharing: Not stated. Countries: 0. Publications: 0.
Observational Study in Cystic Fibrosis Patients Using TOBI® PODHALER® or Other FDA Approved Inhaled Antipseudomonal Antibacterial Drugs
ClinicalTrials.gov study NCT02449031. IPD Sharing: Not stated. Countries: 1. Publications: 0.
Phase 1 Study of the Effects of Combining Topical FDA-approved Drugs on Age-related Pathways on the Skin of Healthy Volunteers
ClinicalTrials.gov study NCT03072485. IPD Sharing: NO. Countries: 1. Publications: 0.
Comparison of Antiplatelet Effects of Sotagliflozin to FDA-approved Antiplatelet Drugs
ClinicalTrials.gov study NCT06933056. IPD Sharing: NO. Countries: 1. Publications: 0.
Study Of Investigational Regimen Combining FDA Approved HIV Drugs In HIV Subjects Experiencing Early Virologic Failure
ClinicalTrials.gov study NCT00038506. IPD Sharing: Not stated. Countries: 1. Publications: 0.
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These curated guides explain access requirements, typical timelines, costs, and reuse considerations for widely used research datasets.
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International Brain Laboratory public data
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OpenNeuro
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