| Nome |
# |
|
Dioxygen, an unexpected carbonic anhydrase ligand, file e1dcb332-aef8-7715-e053-1705fe0a6cc9
|
104
|
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BiKi Life Sciences: A New Suite for Molecular Dynamics and Related Methods in Drug Discovery, file e1dcb332-8d01-7715-e053-1705fe0a6cc9
|
103
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Intriguing role of water in protein-ligand binding studied by neutron crystallography on trypsin complexes, file e1dcb332-935f-7715-e053-1705fe0a6cc9
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103
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Synthetic Lethality in Pancreatic Cancer: Discovery of a New RAD51-BRCA2 Small Molecule Disruptor That Inhibits Homologous Recombination and Synergizes with Olaparib, file e1dcb336-3a7c-7715-e053-1705fe0a6cc9
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94
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Role of Molecular Dynamics and Related Methods in Drug Discovery, file e1dcb32e-adfb-7715-e053-1705fe0a6cc9
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82
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Proteostasis Regulators in Cystic Fibrosis: Current Development and Future Perspectives, file e1dcb33a-3685-7715-e053-1705fe0a6cc9
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76
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Mapping cholesterol interaction sites on serotonin transporter through coarse-grained molecular dynamics, file e1dcb334-73b9-7715-e053-1705fe0a6cc9
|
60
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Volumetric absorptive microsampling of blood for untargeted lipidomics, file e1dcb337-41e8-7715-e053-1705fe0a6cc9
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58
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Protein Tunnels: The Case of Urease Accessory Proteins, file e1dcb338-fb2d-7715-e053-1705fe0a6cc9
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52
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Multitarget Strategy to Address Alzheimer's Disease: Design, Synthesis, Biological Evaluation, and Computational Studies of Coumarin-Based Derivatives, file e1dcb339-5e2a-7715-e053-1705fe0a6cc9
|
51
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Versatility of the Curcumin Scaffold: Discovery of Potent and Balanced Dual BACE-1 and GSK-3β Inhibitors, file e1dcb339-cd64-7715-e053-1705fe0a6cc9
|
47
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3,4-Dihydro-1,3,5-triazin-2(1H)-ones as the First Dual BACE-1/GSK-3β Fragment Hits against Alzheimer's Disease, file e1dcb339-9719-7715-e053-1705fe0a6cc9
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44
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Dynamic Docking: A Paradigm Shift in Computational Drug Discovery, file e1dcb330-5d5a-7715-e053-1705fe0a6cc9
|
33
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The ligand binding mechanism to purine nucleoside phosphorylase elucidated via molecular dynamics and machine learning., file e1dcb339-26bf-7715-e053-1705fe0a6cc9
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33
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Recent advances in dynamic docking for drug discovery, file e1dcb331-0385-7715-e053-1705fe0a6cc9
|
18
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Kinetics of protein-ligand unbinding via smoothed potential molecular dynamics simulations, file e1dcb339-e2ea-7715-e053-1705fe0a6cc9
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18
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BACE-1 Inhibitors: From Recent Single-Target Molecules to Multitarget Compounds for Alzheimer's Disease, file e1dcb330-ed75-7715-e053-1705fe0a6cc9
|
17
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Searching for New Microbiome-Targeted Therapeutics through a Drug Repurposing Approach, file e1dcb338-d1c7-7715-e053-1705fe0a6cc9
|
15
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Binding Residence Time through Scaled Molecular Dynamics: A Prospective Application to hDAAO Inhibitors, file e1dcb331-dc38-7715-e053-1705fe0a6cc9
|
12
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Machine Learning and Enhanced Sampling Simulations for Computing the Potential of Mean Force and Standard Binding Free Energy, file e1dcb338-3d6b-7715-e053-1705fe0a6cc9
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11
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The Mechanistic Understanding of RAD51 Defibrillation: A Critical Step in BRCA2-Mediated DNA Repair by Homologous Recombination, file 7aa1ecb7-2189-4fdc-8cd5-e1e345585a2e
|
9
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Synthetic Lethality through the Lens of Medicinal Chemistry, file e1dcb336-47a4-7715-e053-1705fe0a6cc9
|
9
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Editoria: Molecular Dynamics and Machine Learning in Drug Discovery, file e1dcb338-4b91-7715-e053-1705fe0a6cc9
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9
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Gsk‐3β, fyn, and dyrk1a: Master regulators in neurodegenerative pathways, file e1dcb338-5b94-7715-e053-1705fe0a6cc9
|
9
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Dried Volumetric Microsampling Approaches for the Therapeutic Drug Monitoring of Psychiatric Patients Undergoing Clozapine Treatment, file bcb3b587-7954-41c7-838d-fd50a183fb71
|
8
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Modeling lipid raft domains containing a mono-unsaturated phosphatidylethanolamine species, file e1dcb32e-5089-7715-e053-1705fe0a6cc9
|
7
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In vivo characterization of ARN14140, a memantine/galantamine-based multi-target compound for Alzheimer's disease, file e1dcb32f-6768-7715-e053-1705fe0a6cc9
|
7
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|
null, file e1dcb334-4ca6-7715-e053-1705fe0a6cc9
|
7
|
|
Structure, Thermodynamics, and Kinetics of Plinabulin Binding to Two Tubulin Isotypes, file e1dcb336-4378-7715-e053-1705fe0a6cc9
|
7
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|
The 1,2,4-Triazolo[4,3-a]pyrazin-3-one as a Versatile Scaffold for the Design of Potent Adenosine Human Receptor Antagonists. Structural Investigations to Target the A2AReceptor Subtype, file e1dcb330-d708-7715-e053-1705fe0a6cc9
|
5
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|
null, file e1dcb333-d418-7715-e053-1705fe0a6cc9
|
5
|
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null, file e1dcb334-8c29-7715-e053-1705fe0a6cc9
|
5
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How Genetics Might Explain the Unusual Link Between Malaria and COVID-19, file e1dcb338-67f2-7715-e053-1705fe0a6cc9
|
5
|
|
Identification of RAD51-BRCA2 Inhibitors Using N-Acylhydrazone-Based Dynamic Combinatorial Chemistry, file d962067b-4cf6-41d7-ae1e-da75f4bb4892
|
4
|
|
Protein Tunnels: The Case of Urease Accessory Proteins, file e1dcb32f-b90c-7715-e053-1705fe0a6cc9
|
4
|
|
Versatility of the Curcumin Scaffold: Discovery of Potent and Balanced Dual BACE-1 and GSK-3β Inhibitors, file e1dcb333-cfb9-7715-e053-1705fe0a6cc9
|
4
|
|
3,4-Dihydro-1,3,5-triazin-2(1H)-ones as the First Dual BACE-1/GSK-3β Fragment Hits against Alzheimer's Disease, file e1dcb334-614f-7715-e053-1705fe0a6cc9
|
4
|
|
null, file e1dcb334-73ae-7715-e053-1705fe0a6cc9
|
4
|
|
Assessment of capillary volumetric blood microsampling for the analysis of central nervous system drugs and metabolites, file e1dcb335-c031-7715-e053-1705fe0a6cc9
|
4
|
|
RAD51 nuclear recruitment and inhibition towards innovative strategies against
pancreatic cancer, file e1dcb338-5b92-7715-e053-1705fe0a6cc9
|
4
|
|
Synthetic Lethality Triggered by Combining Olaparib with BRCA2-Rad51 Disruptors, file e1dcb330-8443-7715-e053-1705fe0a6cc9
|
3
|
|
Rad51/Brca2 Disruptors Inhibit Homologous Recombination and Synergize with
Olaparib in Pancreatic Cancer Cells, file e1dcb332-688e-7715-e053-1705fe0a6cc9
|
3
|
|
Multitarget Strategy to Address Alzheimer's Disease: Design, Synthesis, Biological Evaluation, and Computational Studies of Coumarin-Based Derivatives, file e1dcb333-dcda-7715-e053-1705fe0a6cc9
|
3
|
|
Controlled Iontophoretic Delivery in Vitro and in Vivo of ARN14140 - A Multitarget Compound for Alzheimer's Disease, file e1dcb333-dddf-7715-e053-1705fe0a6cc9
|
3
|
|
null, file e1dcb334-528d-7715-e053-1705fe0a6cc9
|
3
|
|
Ion Conduction through the hERG Potassium Channel, file e1dcb32c-301b-7715-e053-1705fe0a6cc9
|
2
|
|
Quasi-Static Resonances in the Visible Spectrum from All-Dielectric Intermediate Band Semiconductor Nanocrystals, file e1dcb330-5b75-7715-e053-1705fe0a6cc9
|
2
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|
An Integrated Markov State Model and Path Metadynamics Approach to Characterize Drug Binding Processes, file e1dcb333-9336-7715-e053-1705fe0a6cc9
|
2
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|
null, file e1dcb334-529d-7715-e053-1705fe0a6cc9
|
2
|
|
null, file e1dcb334-7023-7715-e053-1705fe0a6cc9
|
2
|
|
null, file e1dcb334-798d-7715-e053-1705fe0a6cc9
|
2
|
|
null, file e1dcb334-8c33-7715-e053-1705fe0a6cc9
|
2
|
|
null, file e1dcb334-98ce-7715-e053-1705fe0a6cc9
|
2
|
|
Whole blood and oral fluid microsampling for the monitoring of patients under treatment with antidepressant drugs, file e1dcb335-a387-7715-e053-1705fe0a6cc9
|
2
|
|
Exploring Conformational Dynamics of the Extracellular Venus flytrap Domain of the GABAB Receptor: A Path-Metadynamics Study, file e1dcb336-f628-7715-e053-1705fe0a6cc9
|
2
|
|
Computational drug discovery under RNA times, file 853d1780-97d6-4e4a-b55f-008e4e5a8ba2
|
1
|
|
Probabilistic Pocket Druggability Prediction via One-Class Learning, file 8629b309-c0db-4c02-babd-a4a23a45c305
|
1
|
|
Predicting Residence Time and Drug Unbinding Pathway through Scaled Molecular Dynamics, file e1dcb331-bdf1-7715-e053-1705fe0a6cc9
|
1
|
|
Molecular Bases of PDE4D Inhibition by Memory-Enhancing GEBR Library Compounds, file e1dcb332-8738-7715-e053-1705fe0a6cc9
|
1
|
|
A Triazolotriazine-Based Dual GSK-3β/CK-1δ Ligand as a Potential Neuroprotective Agent Presenting Two Different Mechanisms of Enzymatic Inhibition, file e1dcb332-bee7-7715-e053-1705fe0a6cc9
|
1
|
|
Kinetics of Drug Binding and Residence Time, file e1dcb333-375c-7715-e053-1705fe0a6cc9
|
1
|
|
null, file e1dcb333-cb2c-7715-e053-1705fe0a6cc9
|
1
|
|
null, file e1dcb334-70dc-7715-e053-1705fe0a6cc9
|
1
|
|
null, file e1dcb334-7882-7715-e053-1705fe0a6cc9
|
1
|
|
null, file e1dcb334-dd79-7715-e053-1705fe0a6cc9
|
1
|
|
Enhanced Molecular Dynamics Simulations of Intrinsically Disordered Proteins, file e1dcb335-ee63-7715-e053-1705fe0a6cc9
|
1
|
|
Inhibition of Serine Palmitoyltransferase by a Small Organic Molecule Promotes Neuronal Survival after Astrocyte Amyloid Beta 1-42 Injury, file e1dcb336-1d15-7715-e053-1705fe0a6cc9
|
1
|
|
Lactate dehydrogenase inhibition affects homologous recombination repair independently of cell metabolic asset; implications for anticancer treatment, file e1dcb336-3f82-7715-e053-1705fe0a6cc9
|
1
|
|
Thermodynamics and Kinetics of Drug-Target Binding by Molecular Simulation, file e1dcb336-5623-7715-e053-1705fe0a6cc9
|
1
|
|
Targeting the JAK/STAT Pathway: A Combined Ligand- And Target-Based Approach, file e1dcb337-f3dc-7715-e053-1705fe0a6cc9
|
1
|
|
Molecular Recognition by Gold Nanoparticle-Based Receptors as Defined through Surface Morphology and Pockets Fingerprint, file e1dcb338-5b96-7715-e053-1705fe0a6cc9
|
1
|
| Totale |
1202 |