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43.238  Articles
1 of 4.325 pages  |  10  records  |  more records»
Flexible molecular docking studies for 5,7-dimethyl-6-phenylazo-3H-thiazolo[4,5-b]pyridin-2-ones have been performed with the purpose to reveal their potency as enzymes involved in the arachidonic acid (AA) cascade inhibitors: both cyclooxygenase isoforms... see more

Structure-Based Virtual Screening (SBVS) campaigns employing Protein-Ligand Interaction Fingerprints (PLIF) identification have served as a powerful strategy in fragments and ligands identification, both retro- and prospectively. Most of the SBVS campaign... see more

Structure-Based Virtual Screening (SBVS) protocols targeting C-X-C chemokine receptor type 4 (CXCR4) have been constructed by employing PLANTS 1.2 to perform molecular docking simulations and PyPLIF 0.1.1 to identify Protein-Ligand Interaction Fingerprint... see more

Here, we investigate the strengths of R–X···p interactions, involving both chlorine and bromine, in model systems derived from protein-ligand complexes found in the PDB. We find that the strengths of these interactions can vary significantly, with binding... see more

Small molecules, such as solvent, substrate, and cofactor molecules, are key players in enzyme catalysis. Computational methods are powerful tools for exploring the dynamics and thermodynamics of these small molecules as they participate in or contribute ... see more

Identification of Protein-Ligand Interaction Fingerprints (PLIF) has been performed as the rescoring strategy to identify the best pose for the docked poses of indomethacin-(R)-a-ethyl-etanolamide (IMM) in the binding site of cyclooxygenase-1 (COX-1) from... see more

Breast cancer is the highest mortality cause in women with cancer. Protein-protein docking for target-based screening is an effective approach in breast cancer drug discovery via estrogen receptor (ER) signaling. TRIM56, an E3 ubiquitin protein ligase, ca... see more

Breast cancer is the highest mortality cause in women with cancer. Protein-protein docking for target-based screening is an effective approach in breast cancer drug discovery via estrogen receptor (ER) signaling. TRIM56, an E3 ubiquitin protein ligase, ca... see more

1 of 4.325 pages  |  10  records  |  more records»