- How to check inhibition constant in autodock vina how to#
- How to check inhibition constant in autodock vina free#
Scotti L, Mendonca Junior FJ, Ishiki HM, Ribeiro FF, Singla RK, Barbosa Filho JM et al (2017) Docking studies for multi-target drugs. Curr Drug Targets 18:556–575ĭe Azevedo WF (2016) Opinion paper: targeting multiple Cyclin-dependent kinases (CDKs): a new strategy for molecular docking studies. Curr Drug Targets 17:1649–1660Ībdolmaleki A, Ghasemi JB, Ghasemi F (2017) Computer aided drug design for multi-target drug design: SAR/QSAR, molecular docking and pharmacophore methods. Krüger J, Thiel P, Merelli I, Grunzke R, Gesing S (2016) Portals and web-based resources for virtual screening. Vilar S, Sobarzo-Sanchez E, Santana L, Uriarte E (2017) Molecular docking and drug discovery in β-adrenergic receptors.
Curr Med Chem 25:3526–3537Įlmessaoudi-Idrissi M, Blondel A, Kettani A, Windisch MP, Benjelloun S, Ezzikouri S (2018) Virtual screening in hepatitis B virus drug discovery: current Stateof- the-art and future perspectives. Potemkin V, Grishina M (2018) Grid-based technologies for in silico screening and drug design. Hillisch A, Heinrich N, Wild H (2015) Computational chemistry in the pharmaceutical industry: from childhood to adolescence. Muegge I, Bergner A, Kriegl JM (2017) Computer-aided drug design at Boehringer Ingelheim. Wang S, Milne GW, Yan X, Posey IJ, Nicklaus MC, Graham L et al (1996) Discovery of novel, non-peptide HIV-1 protease inhibitors by pharmacophore searching.
How to check inhibition constant in autodock vina free#
King BL, Vajda S, DeLisi C (1996) Empirical free energy as a target function in docking and design: application to HIV-1 protease inhibitors. Gehlhaar DK, Verkhivker GM, Rejto PA, Sherman CJ, Fogel DB, Fogel LJ et al (1995) Molecular recognition of the inhibitor AG-1343 by HIV-1 protease: conformationally flexible docking by evolutionary programming. Vaillancourt M, Cohen E, Sauvé G (1995) Characterization of dynamic state inhibitors of HIV-1 protease. Lunney EA, Hagen SE, Domagala JM, Humblet C, Kosinski J, Tait BD et al (1994) A novel nonpeptide HIV-1 protease inhibitor: elucidation of the binding mode and its application in the design of related analogs. J Mol Biol 161:269–288ĭesJarlais RL, Dixon JS (1994) A shape- and chemistry-based docking method and its use in the design of HIV-1 protease inhibitors. Kuntz ID, Blaney JM, Oatley SJ, Langridge R, Ferrin TE (1982) A geometric approach to macromolecule-ligand interactions. We focus our simulations on the protein target cyclin-dependent kinase 2.
How to check inhibition constant in autodock vina how to#
In this chapter, we describe a tutorial about how to perform docking with AutoDock4. AutoDock4.2.6 has an arsenal of four search algorithms to carry out docking simulation including simulated annealing, genetic algorithm, and Lamarckian algorithm. The latest version makes use of a semi-empirical force field to evaluate protein-ligand binding affinity and for selecting the lowest energy pose in docking simulation. It has been used not only for protein-ligand docking simulation but also for the prediction of binding affinity with good correlation with experimental binding affinity for several protein systems. AutoDock has been applied to a wide range of biological systems. It was first released in the early 1990s and is in continuous development and adapted to specific protein targets. AutoDock is one of the most popular receptor-ligand docking simulation programs.
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