Results 191 to 200 of about 26,236 (204)

Consensus scoring-guided virtual screening identifies potent anti-saprolegniasis compounds targeting a P450 fusion protein. [PDF]

Front Microbiol
Ali MA, Javaid A, Muvva C, Arul Murugan N, Srivastava V.   +4 more
europepmc   +1 more source

Enhanced Line Search Improves Robustness and Efficiency of Pose Sampling in Protein-Ligand Docking. [PDF]

J Chem Theory Comput
Gaskin L, Welsch M, Kirchmair J, Kimiaei M.   +3 more
europepmc   +1 more source

Phospholipid-Prednisolone Conjugates for Targeted IBD Therapy: Structural Design, Synthetic Approaches, Optimization, and Computational Evaluation. [PDF]

Molecules
Ifrah S, Jabarin A, Yarmolinsky L, Cohen-Hagai K, Deutsch M, Dahan A, Ben-Shabat S.   +6 more
europepmc   +1 more source

CHARMM-GUI <i>Ligand Docker</i> for Molecular Docking with Various Docking Programs. [PDF]

J Chem Inf Model
Suh D, Kim G, Im W.
europepmc   +1 more source

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Improving ligand-ranking of AutoDock Vina by changing the empirical parameters

Journal of Computational Chemistry, 2022
Minh Quan Pham, Binh Khanh Mai, Nguyen Tien Huy   +2 more
exaly  

Vina-GPU 2.0: Further Accelerating AutoDock Vina and Its Derivatives with Graphics Processing Units

Journal of Chemical Information and Modeling, 2023
Shidi Tang, Haifeng Hu, Jiansheng Wu
exaly  

Effectiveness Analysis of Multiple Initial States Simulated Annealing Algorithm, a Case Study on the Molecular Docking Tool AutoDock Vina

IEEE/ACM Transactions on Computational Biology and Bioinformatics, 2023
Shidi Tang, Haifeng Hu, Jiansheng Wu
exaly  

A New, Improved Hybrid Scoring Function for Molecular Docking and Scoring Based on AutoDock and AutoDock Vina

Chemical Biology and Drug Design, 2016
Andriy Vovk, Gennady Poda, Vsevolod Yu Tanchuk   +2 more
exaly  

Ligand docking and binding site analysis with PyMOL and Autodock/Vina

Journal of Computer-Aided Molecular Design, 2010
Daniel Seeliger, Bert L de Groot, De Groot Bert L   +2 more
exaly  

QuickVina: Accelerating AutoDock Vina Using Gradient-Based Heuristics for Global Optimization

IEEE/ACM Transactions on Computational Biology and Bioinformatics, 2012
Yew-Soon Ong, Chee-Keong Kwoh, Xuchang Ouyang   +2 more
exaly