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008			210323s2021 xxu| s |||| 0|eng d
020			_a9781071612095
024	7		_a10.1007/978-1-0716-1209-5 _2doi
040			_aES-MaUEC _bspa _cES-MaUEC _dES-MaUEC
050		4	_aRS418 _b2021 EB
245	0	0	_aProtein-Ligand Interactions and Drug Design _cedited by Flavio Ballante
250			_a1st edition 2021
264		1	_aNew York, NY _bSpringer International Publising _c2021
300			_a1 recurso en línea (XV, 327 páginas) _b107 ilustraciones, 81 ilustraciones a color
336			_atexto _btxt _2rdacontent
337			_aelectrónico _bc _2rdamedia
338			_arecurso electrónico _bcr _2rdacarrier
347			_aarchivo de texto _bPDF
490	0		_aMethods in Molecular Biology _x1940-6029 _v2266
505	0		_aInvestigation of the Click-Chemical Space for Drug Design Using ZINClick -- Molecular Scaffold Hopping via Holistic Molecular Representation -- Biased Docking for Protein-Ligand Pose Prediction -- Binding Mode Prediction and Virtual Screening Applications by Covalent Docking -- Ligand-Receptor, Ligand-DNA Interactions and Drug Design -- Simulation of Ligand Transport in Receptors Using CaverDock -- Negative Image-Based Screening: Rigid Docking Using Cavity Information -- Negative Image-Based Rescoring: Using Cavity Information to Improve Docking Screening -- Fragment-Based Drug Design of Selective HDAC6 Inhibitors -- A Protocol to Use Comparative Binding Energy Analysis to Estimate Drug-Target Residence Time -- Dynamic Docking Using Multicanonical Molecular Dynamics: Simulating Complex Formation at the Atomistic Level -- Free Energy Calculations for Protein-Ligand Binding Prediction -- Exploiting Water Dynamics for Pharmacophore Screening -- Markov State Models to Elucidate Ligand Binding Mechanism -- From Homology Modeling to the Hit Identification and Drug Repurposing: A Structure-Based Approach in the Discovery of Novel Potential Anti-Obesity Compounds -- Multiple Target Drug Design Using LigBuilder 3 -- Bionoi: A Voronoi Diagram-Based Representation of Ligand-Binding Sites in Proteins for Machine Learning Applications -- MDock: A Suite for Molecular Inverse Docking and Target Prediction.
520			_aThis detailed book collects modern and established computer-based methods aimed at addressing the drug discovery challenge from disparate perspectives by exploiting information on ligand-protein recognition. Beginning with methods that allow for the exploration of specific areas of chemical space and the designing of virtual libraries, the volume continues with sections on methods based on docking, quantitative models, and molecular dynamics simulations, which are employed for ligand discovery or development, as well as methods exploiting an ensemble of protein structures for the identification of potential protein targets. Written for the highly successful Methods in Molecular Biology series, chapters include introductions to their respective topics, lists of the necessary materials, step-by-step, readily reproducible laboratory protocols, and tips on troubleshooting and avoiding known pitfalls. Authoritative and cutting-edge, Protein-Ligand Interactions and Drug Design provides detailed practical procedures of solid computer-aided drug design methodologies employed to rationalize and optimize protein-ligand interactions, for experienced researchers and novices alike.
988			_aSpringer_Protocols_2021
650		7	_2embne _9395061 _aMedicamentos _xDiseño
650		7	_2embne _9137893 _aFarmacología
776	0	8	_iPrinted edition: _z9781071612088
776	0	8	_iPrinted edition: _z9781071612101
776	0	8	_iPrinted edition: _z9781071612118
856	4	0	_uhttps://go.openathens.net/redirector/universidadeuropea.es?url=https://doi.org/10.1007/978-1-0716-1209-5 _zAcceso a este recurso digital (usuarios Universidad Europea de Madrid)
942			_2lcc _cLE
998			_b06/2023 _dz _eIG _zSI