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Molecular chirality, a form of stereochemistry most often describing relative spatial arrangements of bonded neighbors around tetrahedral carbon centers, influences the set of 3D conformers accessible to the molecule without changing its 2D graph connectivity.
Enantioselective aspects of drug action and disposition: therapeutic pitfalls
F. Jamali, R. Mehvar, and F.M. Pasutto · 1989
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Novel chirality descriptors derived from molecular topology
Alexander Golbraikh, Danail Bonchev, and Alexander Tropsha · 2001
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Directional message passing for molecular graphs
Johannes Klicpera, Janek Groß, and Stephan Günnemann · 2003
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Design of chiral ligands for asymmetric catalysis: From C2-symmetric P,P- and N,N-ligands to sterically and electronically nonsymmetrical P,N-ligands
Andreas Pfaltz and William J. III Drury · 2004
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Chiral drugs: An overview
Lien Ai Nguyen, Hua He, and Chuong Pham-Huy · 2006
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QSAR modeling of datasets with enantioselective compounds using chirality sensitive molecular descriptors
Assia Kovatcheva, Alexander Golbraikh, S. Oloff, J. Feng, W. Zheng, and Alexander Tropsha · 2007
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Conformer generation with OMEGA: algorithm and validation using high quality structures from the protein databank and cambridge structural database
Paul C. D. Hawkins, A. Geoffrey Skillman, Gregory L. Warren, Benjamin A. Ellingson, and Matthew T. Stahl · 2010
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RDKit: Open-source cheminformatics
Greg Landrum · 2010
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AutoDock Vina: improving the speed and accuracy of docking with a new scoring function, efficient optimization and multithreading
Oleg Trott and Arthur J. Olson · 2010
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PubChem3D: a new resource for scientists
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Fast and uncertainty-aware directional message passing for non-equilibrium molecules
Johannes Klicpera, Shankari Giri, Johannes T. Margraf, and Stephan Günnemann · 2011
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Message passing networks for molecules with tetrahedral chirality
Lagnajit Pattanaik, Octavian-Eugen Ganea, Ian Coley, Klavs F. Jensen, William H. Green, and Connor W. Coley · 2012
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Adam: A method for stochastic optimization
Diederik P. Kingma and Jimmy Ba · 2014
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Convolutional networks on graphs for learning molecular fingerprints
David Duvenaud, Dougal Maclaurin, Jorge Aguilera-Iparraguirre, Rafael Gómez-Bombarelli, Timothy Hirzel, Alán Aspuru-Guzik, and Ryan P. Adams · 2015
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Learning local feature descriptors with triplets and shallow convolutional neural networks
Vassileios Balntas, Edgar Riba, Daniel Ponsa, and Krystian Mikolajczyk · 2016
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Discriminative embeddings of latent variable models for structured data
Hanjun Dai, Bo Dai, and Le Song · 2016
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Molecular graph convolutions: Moving beyond fingerprints
Steven Kearnes, Kevin McCloskey, Marc Berndl, Vijay Pande, and Patrick Riley · 2016
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Neural message passing for quantum chemistry
Justin Gilmer, Samuel S. Schoenholz, Patrick F. Riley, Oriol Vinyals, and George E. Dahl · 2017
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SchNet: A continuous-filter convolutional neural network for modeling quantum interactions
Kristof T. Schütt, Pieter-Jan Kindermans, Huziel E. Sauceda, Stefan Chmiela, Alexandre Tkatchenko, and KLaus-Robert Müller · 2017
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Dynamic edge-conditioned filters in convolutional neural networks on graphs
Martin Simonovsky and Nikos Komodakis · 2017
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QuBiLS-MAS, open source multi-platform software for atom-and bond-based topological (2D) and chiral (2.5 D) algebraic molecular descriptors computations
José R. Valdés-Martiní, Yovani Marrero-Ponce, César R. García-Jacas, Karina Martinez-Mayorga, Stephen J. Barigye, Yasser Silveira Vaz d’Almeida, Facundo Pérez-Giménez, and Carlos A. Morell · 2017
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Design of catalysts for site-selective and enantioselective functionalization of non-activated primary C–H bonds
Kuangbiao Liao, Yun-Fang Yang, Yingzi Li, Jacob N. Sanders, K.N. Houk, Djamaladdin G. Musaev, and Huw M.L. Davies · 2018
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Learning molecular representations for medicinal chemistry
Kangway V. Chuang, Laura M. Gunsalus, and Michael J. Keiser · 2020
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Neural message passing on high order paths
Daniel Flam-Shepherd, Tony Wu, Pascal Friederich, and Alan Aspuru-Guzik · 2020
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SE(3)-transformers: 3D roto-translation equivariant attention networks
Fabian Fuchs, Daniel Worrall, Volker Fischer, and Max Welling · 2020
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Zhiqiu Lin, Jin Sun, Abe Davis, and Noah Snavely · 2020
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A generative model for molecular distance geometry
Gregor Simm and Jose Miguel Hernandez-Lobato · 2020
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Richard Liaw, Eric Liang, Robert Nishihara, Philipp Moritz, Joseph E. Gonzalez, and Ion Stoica · 2018
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Chiral Organic Structure-Directing Agents. In: Gómez-Hortigüela, Luis (eds) Insights into the Chemistry of Organic Structure-Directing Agents in the Synthesis of Zeolitic Materials. Structure and Bonding , volume 175
Gómez-Hortigüela Luis and Bernardo-Maestro Beatriz · 2018
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Chiral cliffs: Investigating the influence of chirality on binding affinity
Nadine Schneider, Richard A. Lewis, Nikolas Fechner, and Peter Ertl · 2018
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Tensor field networks: Rotation- and translation-equivariant neural networks for 3D point clouds
Nathaniel Thomas, Tess Smidt, Steven M. Kearnes, Lusann Yang, Li Li, Kai Kohlhoff, and Patrick Riley · 2018
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Petar Veličković, Guillem Cucurull, Arantxa Casanova, Adriana Romero, Pietro Liò, and Yoshua Bengio · 2018
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Deep learning for molecular design–a review of the state of the art
Daniel C. Elton, Zois Boukouvalas, Mark D. Fuge, and Peter W. Chung · 2019
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GeoMol: Torsional geometric generation of molecular 3D conformer ensembles
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Spherical message passing for 3D graph networks
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Machine learning classification of one-chiral-center organic molecules according to optical rotation
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Reaxys and the Reaxys trademark are owned and protected by Reed Elsevier Properties SA and used under license
Reaxys · 2021
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Auto-encoding molecular conformations
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Learning neural generative dynamics for molecular conformation generation
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QSAR modeling based on conformation ensembles using a multi-instance learning approach
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