sensaas: Shape‐based Alignment by Registration of Colored Point‐based Surfaces
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[1] Donald F Weaver,et al. The bioisosteric similarity of the tetrazole and carboxylate anions: clues from the topologies of the electrostatic potential and of the electron density. , 2010, European journal of medicinal chemistry.
[2] Eyke Hüllermeier,et al. Extended Graph-Based Models for Enhanced Similarity Search in Cavbase , 2014, IEEE/ACM Transactions on Computational Biology and Bioinformatics.
[3] Christian Hofbauer,et al. SURFCOMP: A Novel Graph-Based Approach to Molecular Surface Comparison , 2004, J. Chem. Inf. Model..
[4] Ajay N. Jain,et al. Molecular Shape and Medicinal Chemistry: A Perspective , 2010, Journal of medicinal chemistry.
[5] Ilenia Giangreco,et al. An Extensive and Diverse Set of Molecular Overlays for the Validation of Pharmacophore Programs , 2013, J. Chem. Inf. Model..
[6] Mark S. Johnson,et al. ShaEP: Molecular Overlay Based on Shape and Electrostatic Potential , 2009, J. Chem. Inf. Model..
[7] Olivier Michielin,et al. SwissBioisostere: a database of molecular replacements for ligand design , 2012, Nucleic Acids Res..
[8] Marcin Novotni,et al. 3D zernike descriptors for content based shape retrieval , 2003, SM '03.
[9] W. Graham Richards,et al. Ultrafast shape recognition to search compound databases for similar molecular shapes , 2007, J. Comput. Chem..
[10] Sereina Riniker,et al. Better Informed Distance Geometry: Using What We Know To Improve Conformation Generation , 2015, J. Chem. Inf. Model..
[11] Jacob de Vlieg,et al. Comparative Analysis of Pharmacophore Screening Tools , 2012, J. Chem. Inf. Model..
[12] J. A. Grant,et al. A fast method of molecular shape comparison: A simple application of a Gaussian description of molecular shape , 1996, J. Comput. Chem..
[13] J. Falck,et al. 14,15-Epoxyeicosa-5,8,11-trienoic Acid (14,15-EET) Surrogates: Carboxylate Modifications , 2014, Journal of medicinal chemistry.
[14] Irini Akritopoulou-Zanze,et al. Topography-biased compound library design: the shape of things to come? , 2007, Drug discovery today.
[15] Honglin Li,et al. A novel, customizable and optimizable parameter method using spherical harmonics for molecular shape similarity comparisons , 2011, Journal of Molecular Modeling.
[16] Herbert Edelsbrunner,et al. Three-dimensional alpha shapes , 1994, ACM Trans. Graph..
[17] Daniel Baum. Multiple Semi-flexible 3D Superposition of Drug-Sized Molecules , 2005, CompLife.
[18] G. Maggiora,et al. Molecular similarity in medicinal chemistry. , 2014, Journal of medicinal chemistry.
[19] Jonas Boström,et al. ReFlex3D: Refined Flexible Alignment of Molecules Using Shape and Electrostatics. , 2018, Journal of chemical information and modeling.
[20] Ashutosh Kumar,et al. Advances in the Development of Shape Similarity Methods and Their Application in Drug Discovery , 2018, Front. Chem..
[21] Nathan Brown. Bioisosteres and Scaffold Hopping in Medicinal Chemistry , 2014, Molecular informatics.
[22] Lazaros Mavridis,et al. Toward High Throughput 3D Virtual Screening Using Spherical Harmonic Surface Representations , 2007, J. Chem. Inf. Model..
[23] David A. Cosgrove,et al. A novel method of aligning molecules by local surface shape similarity , 2000, J. Comput. Aided Mol. Des..
[24] Guillermo Moyna,et al. Shape signatures: a new approach to computer-aided ligand- and receptor-based drug design. , 2003, Journal of medicinal chemistry.
[25] Sheng-Yong Yang,et al. Pharmacophore modeling and applications in drug discovery: challenges and recent advances. , 2010, Drug discovery today.
[26] Sean Ekins,et al. The importance of discerning shape in molecular pharmacology. , 2009, Trends in pharmacological sciences.
[27] A. Bondi. van der Waals Volumes and Radii , 1964 .
[28] Bernard Maigret,et al. Benchmarking of HPCC: A novel 3D molecular representation combining shape and pharmacophoric descriptors for efficient molecular similarity assessments. , 2013, Journal of molecular graphics & modelling.
[29] Chris Sander,et al. The double cubic lattice method: Efficient approaches to numerical integration of surface area and volume and to dot surface contouring of molecular assemblies , 1995, J. Comput. Chem..
[30] Xiaofeng Liu,et al. SHAFTS: A Hybrid Approach for 3D Molecular Similarity Calculation. 1. Method and Assessment of Virtual Screening , 2011, J. Chem. Inf. Model..
[31] Robert C. Bolles,et al. Random sample consensus: a paradigm for model fitting with applications to image analysis and automated cartography , 1981, CACM.
[32] Ingrid Fischer,et al. Computational Life Sciences, First International Symposium, CompLife 2005, Konstanz, Germany, September 25-27, 2005, Proceedings , 2005, CompLife.
[33] Matthias Keil,et al. Pattern recognition strategies for molecular surfaces. I. Pattern generation using fuzzy set theory , 2002, J. Comput. Chem..
[34] Patrick J. Flynn,et al. A Survey Of Free-Form Object Representation and Recognition Techniques , 2001, Comput. Vis. Image Underst..
[35] Jason C. Cole,et al. Assessment of a Cambridge Structural Database-Driven Overlay Program , 2014, J. Chem. Inf. Model..
[36] Andreas Bender,et al. Alpha Shapes Applied to Molecular Shape Characterization Exhibit Novel Properties Compared to Established Shape Descriptors , 2009, J. Chem. Inf. Model..
[37] W. Todd Wipke,et al. Quadratic Shape Descriptors. 1. Rapid Superposition of Dissimilar Molecules Using Geometrically Invariant Surface Descriptors , 2000, J. Chem. Inf. Comput. Sci..