PatchSurfers: Two methods for local molecular property-based binding ligand prediction

Methods

Volumn 93, Issue , 2016, Pages 41-50

  Shin, Woong Hee ^a   Bures, Mark Gregory ^b   Kihara, Daisuke ^a,c  

^a PURDUE UNIVERSITY   (United States)

^b ELI LILLY AND COMPANY   (United States)

^c Purdue University   (United States)

Author keywords

3D Zernike descriptor; Ligand binding pockets; Ligand protein interaction; Patch Surfer; Protein function prediction; Structure function relationship

Indexed keywords

ANALYTIC METHOD; AREA UNDER THE CURVE; ARTICLE; BINDING SITE; CHEMICAL STRUCTURE; DRUG SCREENING; FAST COMPARISON; LIGAND BINDING; MATHEMATICAL ANALYSIS; MEASUREMENT ACCURACY; MOLECULAR DYNAMICS; PATCHSURFER; PHYSICAL CHEMISTRY; PL PATCHSURFER; PREDICTION; PRIORITY JOURNAL; PROTEIN FUNCTION; PROTEIN INTERACTION; ROTATIONAL INVARIANCE; STRUCTURE ACTIVITY RELATION; THREE DIMENSIONAL ZERNIKE DESCRIPTOR; BIOLOGY; CHEMISTRY; FORECASTING; METABOLISM; PHYSIOLOGY; PROCEDURES; PROTEIN DATABASE; PROTEIN SECONDARY STRUCTURE; PROTEIN TERTIARY STRUCTURE;

LIGAND; PROTEIN; PROTEIN BINDING;

BINDING SITES; COMPUTATIONAL BIOLOGY; DATABASES, PROTEIN; FORECASTING; LIGANDS; PROTEIN BINDING; PROTEIN STRUCTURE, SECONDARY; PROTEIN STRUCTURE, TERTIARY; PROTEINS;

EID: 84953269962     PISSN: 10462023     EISSN: 10959130     Source Type: Journal    
DOI: 10.1016/j.ymeth.2015.09.026     Document Type: Article

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