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Fragment-based drug discovery has been an effective paradigm in early-stage drug development.
On the attribution and additivity of binding energies
William P Jencks · 1981
Earlier work this paper cites.
Future paths for integer programming and links to artificial intelligence
Fred Glover · 1986
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Smiles, a chemical language and information system. 1. introduction to methodology and encoding rules
David Weininger · 1988
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The computer program ludi: a new method for the de novo design of enzyme inhibitors
Hans-Joachim Böhm · 1992
Earlier work this paper cites.
The newlead program: a new method for the design of candidate structures from pharmacophoric hypotheses
Vincenzo Tschinke and Nissim Claude Cohen · 1993
Earlier work this paper cites.
Caveat: a program to facilitate the design of organic molecules
Georges Lauri and Paul A Bartlett · 1994
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An automated method for dynamic ligand design
Andrew Miranker and Martin Karplus · 1995
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Builder v. 2: improving the chemistry of a de novo design strategy
Diana C Roe and Irwin D Kuntz · 1995
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Concerts: dynamic connection of fragments as an approach to de novo ligand design
David A Pearlman and Mark A Murcko · 1996
Earlier work this paper cites.
Discovery of potent nonpeptide inhibitors of stromelysin using sar by nmr
PJ Hajduk, G Sheppard, DG Nettesheim, ET Olejniczak, SB Shuker, RP Meadows, DH Steinman, GM Carrera, PA Marcotte, J Severin, et al · 1997
Earlier work this paper cites.
A validation study on the practical use of automated de novo design
Martin Stahl, Nikolay P Todorov, Tim James, Harald Mauser, Hans-Joachim Boehm, and Philip M Dean · 2002
Earlier work this paper cites.
Structure-based de novo design, synthesis, and biological evaluation of non-azole inhibitors specific for lanosterol 14 α \alpha -demethylase of fungi
Haitao Ji, Wannian Zhang, Min Zhang, Makiko Kudo, Yuri Aoyama, Yuzo Yoshida, Chunquan Sheng, Yunlong Song, Song Yang, Youjun Zhou, et al · 2003
Earlier work this paper cites.
Keynote review: Structural biology and drug discovery
Miles Congreve, Christopher W Murray, and Tom L Blundell · 2005
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Binding moad (mother of all databases)
Liegi Hu, Mark L Benson, Richard D Smith, Michael G Lerner, and Heather A Carlson · 2005
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Zinc- a free database of commercially available compounds for virtual screening
John J Irwin and Brian K Shoichet · 2005
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Conformation mining: an algorithm for finding biologically relevant conformations
Santosh Putta, Gregory A Landrum, and Julie E Penzotti · 2005
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Feature-map vectors: a new class of informative descriptors for computational drug discovery
Gregory A Landrum, Julie E Penzotti, and Santosh Putta · 2006
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On the art of compiling and using’drug-like’chemical fragment spaces
Jörg Degen, Christof Wegscheid-Gerlach, Andrea Zaliani, and Matthias Rarey · 2008
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Fragment-based de novo ligand design by multiobjective evolutionary optimization
Fabian Dey and Amedeo Caflisch · 2008
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Confirm: connecting fragments found in receptor molecules
David C Thompson, R Aldrin Denny, Ramaswamy Nilakantan, Christine Humblet, Diane Joseph-McCarthy, and Eric Feyfant · 2008
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Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributions
Peter Ertl and Ansgar Schuffenhauer · 2009
Cited alongside, same era.
Design of selective neuronal nitric oxide synthase inhibitors for the prevention and treatment of neurodegenerative diseases
Richard B Silverman · 2009
Cited alongside, same era.
New substructure filters for removal of pan assay interference compounds (pains) from screening libraries and for their exclusion in bioassays
Jonathan B Baell and Georgina A Holloway · 2010
Cited alongside, same era.
Compound design by fragment-linking
Osamu Ichihara, John Barker, Richard J Law, and Mark Whittaker · 2011
Cited alongside, same era.
Open babel: An open chemical toolbox
Noel M O’Boyle, Michael Banck, Craig A James, Chris Morley, Tim Vandermeersch, and Geoffrey R Hutchison · 2011
Cited alongside, same era.
Syntalinker: automatic fragment linking with deep conditional transformer neural networks
Yuyao Yang, Shuangjia Zheng, Shimin Su, Chao Zhao, Jun Xu, and Hongming Chen · 2020
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Structured denoising diffusion models in discrete state-spaces
Jacob Austin, Daniel D Johnson, Jonathan Ho, Daniel Tarlow, and Rianne van den Berg · 2021
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Provably strict generalisation benefit for equivariant models
Bryn Elesedy and Sheheryar Zaidi · 2021
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Argmax flows and multinomial diffusion: Learning categorical distributions
Emiel Hoogeboom, Didrik Nielsen, Priyank Jaini, Patrick Forré, and Max Welling · 2021
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Deep generative design with 3d pharmacophoric constraints
Fergus Imrie, Thomas E Hadfield, Anthony R Bradley, and Charlotte M Deane · 2021
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Variational diffusion models
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New lead structures in antifungal drug discovery
Chunquan Sheng and Wannian Zhang · 2011
Cited alongside, same era.
Quantifying the chemical beauty of drugs
G Richard Bickerton, Gaia V Paolini, Jérémy Besnard, Sorel Muresan, and Andrew L Hopkins · 2012
Cited alongside, same era.
Computational approaches to sentence completion
Geoffrey Zweig, John C. Platt, Christopher Meek, Christopher J.C. Burges, Ainur Yessenalina, and Qiang Liu · 2012
Cited alongside, same era.
Matched molecular pair analysis in drug discovery
Alexander G Dossetter, Edward J Griffen, and Andrew G Leach · 2013
Cited alongside, same era.
Rdkit documentation
Greg Landrum · 2013
Cited alongside, same era.
Fragment informatics and computational fragment-based drug design: an overview and update
Chunquan Sheng and Wannian Zhang · 2013
Cited alongside, same era.
Stochastic voyages into uncharted chemical space produce a representative library of all possible drug-like compounds
Aaron M Virshup, Julia Contreras-García, Peter Wipf, Weitao Yang, and David N Beratan · 2013
Cited alongside, same era.
Diederik Kingma, Tim Salimans, Ben Poole, and Jonathan Ho · 2021
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E (n) equivariant normalizing flows
Victor Garcia Satorras, Emiel Hoogeboom, Fabian B Fuchs, Ingmar Posner, and Max Welling · 2021
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Learning gradient fields for molecular conformation generation
Chence Shi, Shitong Luo, Minkai Xu, and Jian Tang · 2021
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An end-to-end framework for molecular conformation generation via bilevel programming
Minkai Xu, Wujie Wang, Shitong Luo, Chence Shi, Yoshua Bengio, Rafael Gomez-Bombarelli, and Jian Tang · 2021
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Geom, energy-annotated molecular conformations for property prediction and molecular generation
Simon Axelrod and Rafael Gómez-Bombarelli · 2022
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Equivariant diffusion for molecule generation in 3d
Emiel Hoogeboom, Victor Garcia Satorras, Clément Vignac, and Max Welling · 2022
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3dlinker: An e (3) equivariant variational autoencoder for molecular linker design
Yinan Huang, Xingang Peng, Jianzhu Ma, and Muhan Zhang · 2022
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Decoding surface fingerprints for protein-ligand interactions
Ilia Igashov, Arian R Jamasb, Ahmed Sadek, Freyr Sverrisson, Arne Schneuing, Pietro Lio, Tom L Blundell, Michael Bronstein, and Bruno Correia · 2022
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Torsional diffusion for molecular conformer generation
Bowen Jing, Gabriele Corso, Jeffrey Chang, Regina Barzilay, and Tommi Jaakkola · 2022
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Antigen-specific antibody design and optimization with diffusion-based generative models
Shitong Luo, Yufeng Su, Xingang Peng, Sheng Wang, Jian Peng, and Jianzhu Ma · 2022
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Improving the sample-complexity of deep classification networks with invariant integration
Matthias Rath and Alexandru Paul Condurache · 2022
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Diffusion probabilistic modeling of protein backbones in 3d for the motif-scaffolding problem
Brian L Trippe, Jason Yim, Doug Tischer, Tamara Broderick, David Baker, Regina Barzilay, and Tommi Jaakkola · 2022
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Geodiff: A geometric diffusion model for molecular conformation generation
Minkai Xu, Lantao Yu, Yang Song, Chence Shi, Stefano Ermon, and Jian Tang · 2022
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Structure-based drug design with equivariant diffusion models
Anonymous · 2023
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