Results 161 to 170 of about 2,447,781 (239)

Interaction-constrained 3D molecular generation using a diffusion model enables structure-based pharmacophore modeling for drug design. [PDF]

NPJ Drug Discov
Sako M, Yasuo N, Sekijima M.
europepmc   +1 more source

Discovery of novel JAK1 inhibitors through combining machine learning, structure-based pharmacophore modeling and bio-evaluation. [PDF]

J Transl Med, 2023
Wang Z, Sun L, Xu Y, Liang P, Xu K, Huang J.   +5 more
europepmc   +1 more source

De Novo Discovery of Bioactive Cyclic Peptides via Cellular Selection of Genetically Encoded Libraries

ChemBioChem, Volume 27, Issue 18, 28 September 2026.
Genetically encoded cyclic peptide libraries can be employed in cellular selection platforms to identify cyclic peptide inhibitors for therapeutic targets by directly selecting for desired biological activities. This review systematically summarizes representative studies and suggests future opportunities for using cellular selection for de novo cyclic
Linwei Yang, Abhijit Behera, Hannah J. Meyers, Tina Wang   +3 more
wiley   +1 more source

Discovery of a Reversible Sub‐Picomolar Thrombin Inhibitor Using DCC

Angewandte Chemie, Volume 138, Issue 38, 14 September 2026.
An ultrapotent yet fully reversible trivalent thrombin inhibitor discovered through screening a large dynamic combinatorial library (DCL) of 125 000 members of self‐assembled fragments. The innovative approach leverages size‐exclusion‐based affinity selection, coupled with MALDI‐TOF mass spectrometry readout, enabling the full workflow to be completed ...
Millicent Dockerill, Richard J. Payne, Nicolas Winssinger   +2 more
wiley   +2 more sources

Ligand-Based Pharmacophore Modeling and Structure-Based Virtual Screening for Identifying Potential Therapeutic Agents Targeting the SARS-CoV-2 Spike Protein-ACE2 Receptor Interaction. [PDF]

ChemMedChem
Delgado-Maldonado T, Vargas-Salas G, Bandyopadhyay D, Moreno-Rodríguez A, Ortiz-Pérez E, Rivera G.   +5 more
europepmc   +1 more source

Multicomplex Pharmacophore Modeling of Estrogen Receptors Suggests the Probable Repurposing of Procaterol as an Antiproliferative Agent Against Breast Cancer Cells. [PDF]

Int J Mol Sci
Vazquez-Mendoza LH, Mendoza-Figueroa HL, Jacobo-Herrera NJ, Bakalara N, González-Juárez DE, Correa-Basurto J, García-Vázquez JB.   +6 more
europepmc   +1 more source

Integrative molecular simulations reveal NeuroAid II mechanisms in ischemic stroke through network pharmacology, molecular dynamics, and pharmacophore modeling. [PDF]

Sci Rep
Dermawan D, Simatupang ST, Nadia N, Tan S, Tjandrawinata RR.   +4 more
europepmc   +1 more source

Organelle‐Resolved Tetrazine‐trans‐Cyclooctene Click Chemistry for Cargo Delivery and Release

Chemistry – A European Journal, Volume 32, Issue 35, 19 September 2026.
Bioorthogonal click chemistry tools provide a means for specific intracellular conjugation of molecules. In this study, we used reactive tetrazine (Tz) and TCO moieties for labeling of organelles and organelle‐specific delivery and activation of doxorubicin prodrugs.
Oleh Durydivka, Marek Chovanec, Rastislav Dzijak, Michal Rahm, Jachym Hrusak, Paul E. Reyes‐Gutierrez, Milan Vrabel   +6 more
wiley   +1 more source

Borylcyclopropanes: Synthetic Strategies and Applications

Angewandte Chemie, Volume 138, Issue 37, 7 September 2026.
Borylcyclopropanes (cyclopropanes bearing a boron substituent) sit at the intersection of two privileged frameworks in synthesis. This review provides the first exhaustive survey of their chemistry, spanning metal–carbene, nucleophilic cyclization, radical, hydroboration, and C─H activation routes, and documenting applications in medicinal chemistry ...
Aiza A. Butt, Joseph M. Ready
wiley   +2 more sources

Computational identification of novel SIRT4 inhibitors for diabetic nephropathy using pharmacophore modeling, molecular simulations, and DFT calculations. [PDF]

PLoS One
He W, Chen J.
europepmc   +1 more source