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1786 1
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1857 1
1881 1
1895 1
1902 1
1947 3
1948 3
1949 2
1950 5
1951 6
1952 4
1953 8
1954 5
1955 5
1956 7
1957 7
1958 8
1959 18
1960 31
1961 48
1962 52
1963 75
1964 99
1965 128
1966 131
1967 154
1968 261
1969 301
1970 362
1971 904
1972 2263
1973 2727
1974 3633
1975 3949
1976 4069
1977 3651
1978 3156
1979 3465
1980 3322
1981 3289
1982 3255
1983 3733
1984 3911
1985 4333
1986 4586
1987 4776
1988 5112
1989 6132
1990 6882
1991 7683
1992 8662
1993 9338
1994 10526
1995 11443
1996 12627
1997 12816
1998 14020
1999 15087
2000 18322
2001 20907
2002 21506
2003 22402
2004 25088
2005 26140
2006 26654
2007 27076
2008 27947
2009 28691
2010 29290
2011 31053
2012 32098
2013 30604
2014 29962
2015 28864
2016 26030
2017 25507
2018 25220
2019 25204
2020 24504
2021 22249
2022 15267
2023 13997
2024 6003

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734,928 results

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Page 1
Conformation Generation: The State of the Art.
Hawkins PCD. Hawkins PCD. J Chem Inf Model. 2017 Aug 28;57(8):1747-1756. doi: 10.1021/acs.jcim.7b00221. Epub 2017 Jul 31. J Chem Inf Model. 2017. PMID: 28682617 Review.
The generation of conformations for small molecules is a problem of continuing interest in cheminformatics and computational drug discovery. ...Different approaches to both the sampling of conformational space and the scoring of conformational stability will …
The generation of conformations for small molecules is a problem of continuing interest in cheminformatics and computational drug dis …
Carbohydrate Structure Database oligosaccharide conformation tool.
Scherbinina SI, Frank M, Toukach PV. Scherbinina SI, et al. Glycobiology. 2022 May 23;32(6):460-468. doi: 10.1093/glycob/cwac011. Glycobiology. 2022. PMID: 35275211
Population analysis in terms of glycosidic torsion angles is frequently used to reveal preferred conformers of glycans. However, due to high structural diversity and flexibility of carbohydrates, conformational characterization of complex glycans can be a challengin …
Population analysis in terms of glycosidic torsion angles is frequently used to reveal preferred conformers of glycans. However, due …
Conformations and Physicochemical Properties of Biological Ligands in Various Environments.
Le Questel JY. Le Questel JY. Int J Mol Sci. 2023 Jun 1;24(11):9630. doi: 10.3390/ijms24119630. Int J Mol Sci. 2023. PMID: 37298581 Free PMC article.
An accurate description of the conformational behavior of drug-like molecules is often a prerequisite for a comprehensive understanding of their behavior, in particular in the targeted receptor surroundings [...]....
An accurate description of the conformational behavior of drug-like molecules is often a prerequisite for a comprehensive understandi …
Multiple Conformer Descriptors for QSAR Modeling.
Nikonenko A, Zankov D, Baskin I, Madzhidov T, Polishchuk P. Nikonenko A, et al. Mol Inform. 2021 Nov;40(11):e2060030. doi: 10.1002/minf.202060030. Epub 2021 Aug 3. Mol Inform. 2021. PMID: 34342944
The most widely used QSAR approaches are mainly based on 2D molecular representation which ignores stereoconfiguration and conformational flexibility of compounds. 3D QSAR uses a single conformer of each compound which is difficult to choose reasonably. 4D QS …
The most widely used QSAR approaches are mainly based on 2D molecular representation which ignores stereoconfiguration and conform …
Simultaneous Tunneling Control in Conformer-Specific Reactions.
Nunes CM, Roque JPL, Doddipatla S, Wood SA, McMahon RJ, Fausto R. Nunes CM, et al. J Am Chem Soc. 2022 Nov 16;144(45):20866-20874. doi: 10.1021/jacs.2c09026. Epub 2022 Nov 2. J Am Chem Soc. 2022. PMID: 36321916 Free PMC article.
Computations confirm the existence of these tunneling reaction pathways. Although the energy barrier between the nitrene conformers is lower than any of the observed reactions, no conformational interconversion was observed. These results demonstrate an unprecedente …
Computations confirm the existence of these tunneling reaction pathways. Although the energy barrier between the nitrene conformers i …
Molecular Conformer Search with Low-Energy Latent Space.
Guo X, Fang L, Xu Y, Duan W, Rinke P, Todorović M, Chen X. Guo X, et al. J Chem Theory Comput. 2022 Jul 12;18(7):4574-4585. doi: 10.1021/acs.jctc.2c00290. Epub 2022 Jun 13. J Chem Theory Comput. 2022. PMID: 35696366 Free PMC article.
Identifying low-energy conformers with quantum mechanical accuracy for molecules with many degrees of freedom is challenging. In this work, we use the molecular dihedral angles as features and explore the possibility of performing molecular conformer s …
Identifying low-energy conformers with quantum mechanical accuracy for molecules with many degrees of freedom is challenging. In this …
STRIDER: Steric hindrance and metal coordination identifier.
Patro LPP, Rathinavelan T. Patro LPP, et al. Comput Biol Chem. 2022 Jun;98:107686. doi: 10.1016/j.compbiolchem.2022.107686. Epub 2022 Apr 22. Comput Biol Chem. 2022. PMID: 35512549
A web user interface (WUI), namely, STRIDER (steric hindrance and metal coordination identifier) (www.iith.ac.in/strider/) estimates and reports pairwise inter- and intra- molecular steric hindrances using the van der Waals radius of 117 elements. STRIDER identifies and re …
A web user interface (WUI), namely, STRIDER (steric hindrance and metal coordination identifier) (www.iith.ac.in/strider/) estimates and rep …
Solution cis-Proline Conformation of IPCs Inhibitor Aureobasidin A Elucidated via NMR-Based Conformational Analysis.
Gao Q, Cleves AE, Wang X, Liu Y, Bowen S, Williamson RT, Jain AN, Sherer E, Reibarkh M. Gao Q, et al. J Nat Prod. 2022 Jun 24;85(6):1449-1458. doi: 10.1021/acs.jnatprod.1c01071. Epub 2022 May 27. J Nat Prod. 2022. PMID: 35622967 Review.
While the trans-Pro conformation has been studied extensively, cis-Pro conformers have remained elusive. Conformational properties of cyclic peptides are known to strongly affect both potency and cell permeability, making a comprehensive characterization of a …
While the trans-Pro conformation has been studied extensively, cis-Pro conformers have remained elusive. Conformational …
Conformer-RL: A deep reinforcement learning library for conformer generation.
Jiang R, Gogineni T, Kammeraad J, He Y, Tewari A, Zimmerman PM. Jiang R, et al. J Comput Chem. 2022 Oct 15;43(27):1880-1886. doi: 10.1002/jcc.26984. Epub 2022 Aug 24. J Comput Chem. 2022. PMID: 36000759 Free PMC article.
Conformer-RL is an open-source Python package for applying deep reinforcement learning (RL) to the task of generating a diverse set of low-energy conformations for a single molecule. ...Additionally, it comes with tools to visualize and save generated conformers …
Conformer-RL is an open-source Python package for applying deep reinforcement learning (RL) to the task of generating a diverse set o …
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