Conformer‐RL: A deep reinforcement learning library for conformer generation
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.26984
Abstract: 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. The library features a simple interface to train… read more here.
Keywords: conformer generation; conformer; reinforcement learning; deep reinforcement ... See more keywords
Hydration features of the neurotransmitter acetylcholine
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Molecular Liquids"
DOI: 10.1016/j.molliq.2020.112757
Abstract: Abstract Acetylcholine (ACh) is one of the intercellular neurotransmitters (NT) involved in the transmission of nervous excitation in the central and peripheral nervous systems. Hydration is one of the factors that can affect the structure,… read more here.
Keywords: water; neurotransmitter acetylcholine; conformer; features neurotransmitter ... See more keywords
Gas and crystal structures of CCl2FSCN
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Molecular Structure"
DOI: 10.1016/j.molstruc.2016.03.097
Abstract: Abstract Dichlorofluoromethyl thiocyanate, CCl2FSCN, was structurally studied in the solid and in the gas phase by means of single-crystal X-ray (XRD) and gas electron diffraction (GED), respectively. In the gas phase the title molecule adopts… read more here.
Keywords: structures ccl2fscn; gas; conformer; crystal structures ... See more keywords
Improving Conformer Generation for Small Rings and Macrocycles Based on Distance Geometry and Experimental Torsional-Angle Preferences
Sign Up to like & getrecommendations! Published in 2020 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.0c00025
Abstract: The conformer generator ETKDG is a stochastic search method that utilises distance geometry together with knowledge derived from experimental crystal structures. It has been shown to generate good conformers for acyclic, flexible molecules. This work… read more here.
Keywords: conformer; geometry; distance geometry; conformer generation ... See more keywords
Conformer-specific photochemistry imaged in real space and time
Sign Up to like & getrecommendations! Published in 2021 at "Science"
DOI: 10.1126/science.abk3132
Abstract: Description Conformer-specific dynamics Conformation-dependent dynamics play an important role in organic chemistry syntheses such as electrocyclic reactions, as well as in biological processes such as protein folding. However, current time-resolved experimental methods struggle to distinguish… read more here.
Keywords: ring opening; conformer specific; chemistry; time ... See more keywords
The comparison of automated clustering algorithms for resampling representative conformer ensembles with RMSD matrix
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Cheminformatics"
DOI: 10.1186/s13321-017-0208-0
Abstract: BackgroundThe accuracy of any 3D-QSAR, Pharmacophore and 3D-similarity based chemometric target fishing models are highly dependent on a reasonable sample of active conformations. Since a number of diverse conformational sampling algorithm exist, which exhaustively generate… read more here.
Keywords: representative conformer; matrix; clustering algorithms; conformer ... See more keywords
Biomolecular study of human thymidylate synthase conformer-selective inhibitors: New chemotherapeutic approach
Sign Up to like & getrecommendations! Published in 2018 at "PLoS ONE"
DOI: 10.1371/journal.pone.0193810
Abstract: Thymidylate synthase (TS) is a well-validated target for the therapy of adult cancers. Propane-1,3-diphosphonic acid (PDPA) has significant inhibitory properties against human thymidylate synthase (hTS) relative to mouse TS which is not predicted to adopt… read more here.
Keywords: synthase; conformer; thymidylate synthase; human thymidylate ... See more keywords
Efficient Conformer for Agglutinative Language ASR Model Using Low-Rank Approximation and Balanced Softmax
Sign Up to like & getrecommendations! Published in 2023 at "Applied Sciences"
DOI: 10.3390/app13074642
Abstract: Recently, the performance of end-to-end speech recognition has been further improved based on the proposed Conformer framework, which has also been widely used in the field of speech recognition. However, the Conformer model is mostly… read more here.
Keywords: recognition; conformer; low rank; speech recognition ... See more keywords