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Items: 4

1.

LigRMSD: A web server for automatic structure matching and RMSD calculations among identical and similar compounds in protein-ligand docking.

Velázquez-Libera JL, Durán-Verdugo F, Valdés-Jiménez A, Núñez-Vivanco G, Caballero J.

Bioinformatics. 2020 Jan 11. pii: btaa018. doi: 10.1093/bioinformatics/btaa018. [Epub ahead of print]

PMID:
31926012
2.

Structural Requirements of N-alpha-Mercaptoacetyl Dipeptide (NAMdP) Inhibitors of Pseudomonas Aeruginosa Virulence Factor LasB: 3D-QSAR, Molecular Docking, and Interaction Fingerprint Studies.

Velázquez-Libera JL, Murillo-López JA, F de la Torre A, Caballero J.

Int J Mol Sci. 2019 Dec 5;20(24). pii: E6133. doi: 10.3390/ijms20246133.

3.

Docking, Interaction Fingerprint, and Three-Dimensional Quantitative Structure-Activity Relationship (3D-QSAR) of Sigma1 Receptor Ligands, Analogs of the Neuroprotective Agent RC-33.

Velázquez-Libera JL, Rossino G, Navarro-Retamal C, Collina S, Caballero J.

Front Chem. 2019 Jul 11;7:496. doi: 10.3389/fchem.2019.00496. eCollection 2019.

4.

Insights into the Structural Requirements of 2(S)-Amino-6-Boronohexanoic Acid Derivatives as Arginase I Inhibitors: 3D-QSAR, Docking, and Interaction Fingerprint Studies.

Velázquez-Libera JL, Navarro-Retamal C, Caballero J.

Int J Mol Sci. 2018 Sep 28;19(10). pii: E2956. doi: 10.3390/ijms19102956.

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