AI in Drug Discovery

Contributors: Clevert, Djork-Arné, Wand, Michael, Malinovská, Kristína, Schmidhuber, Jürgen, Tetko, Igor V.

Subject Terms: Synthesis planning, chemo-informatics, big data, deep learning, drug discovery, convolution neural networks toxicity, GNNs, transformers, explainable AI, active learning, feature decomposition, de novo molecular design, quantum-mechanical properties, solvent effects, molecular property prediction, convergent routes, equivariant graph neural networks, structure-based drug discovery, constraints, Artificial intelligence, Data mining, Expert systems / knowledge-based systems, Computational chemistry

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Relation: Lecture Notes in Computer Science

Access URL: https://directory.doabooks.org/handle/20.500.12854/146360
https://library.oapen.org/handle/20.500.12657/93866
https://library.oapen.org/bitstream/20.500.12657/93866/1/978-3-031-72381-0.pdf

AI in Drug Discovery

Contributors: Clevert, Djork-Arné, Wand, Michael, Malinovská, Kristína, Schmidhuber, Jürgen, Tetko, Igor V.

Subject Terms: Synthesis planning, chemo-informatics, big data, deep learning, drug discovery, convolution neural networks toxicity, GNNs, transformers, explainable AI, active learning, feature decomposition, de novo molecular design, quantum-mechanical properties, solvent effects, molecular property prediction, convergent routes, equivariant graph neural networks, structure-based drug discovery, constraints, Artificial intelligence, Data mining, Expert systems / knowledge-based systems, Computational chemistry

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Relation: Lecture Notes in Computer Science

Access URL: https://library.oapen.org/handle/20.500.12657/93866

Solvent-Mediated Rate Deceleration of Diels–Alder Reactions for Enhanced Selectivity: Quantum Mechanical Insights

Authors: Umatur Rehman, Asim Mansha, Felix Plasser

Source: Chemistry, Vol 6, Iss 5, Pp 1312-1325 (2024)

Subject Terms: quantum mechanical modelling, Diels–Alder reaction, product selectivity, solvent effects, Chemistry, QD1-999

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Relation: https://www.mdpi.com/2624-8549/6/5/76; https://doaj.org/toc/2624-8549

Access URL: https://doaj.org/article/812b238545e642ba81f80255febb6df3

Oxidative and non-oxidative photo-cyclization reaction of pyrazoles

Authors: Goodarzi, Mahdieh, Memarian, Hamid R. ^⁎

Source: In Journal of Photochemistry & Photobiology, A: Chemistry 1 May 2025 462

Synchrotron-based FIR spectroscopy and quantum chemical calculations involving 2-fluoroethanol

Authors: Zhao, Jianbao ^a, Billinghurst, Brant E. ^a, Raston, Paul L. ^{b, c, ⁎}

Source: In Journal of Molecular Structure 25 April 2025 1328

Water modulated influence of intramolecular hydrogen-bonding on the conformational properties of Cannabidiol (CBD)

Authors: Buczek, Aneta ^{a, ⁎⁎}, Rzepiela, Kacper ^{a, b}, Broda, Małgorzata A. ^a, Kupka, Teobald ^a, Strodel, Birgit ^{b, c}, Fatafta, Hebah ^{b, d, ⁎}

Source: In Journal of Molecular Liquids 1 April 2025 423

Role of non-covalent interactions in the conformational stability of bicalutamide in different solvent environments: Insights from quantum-chemical calculations and NMR spectroscopy

Authors: Mololina, Anna A., Sobornova, Valentina V., Belov, Konstantin V., Krestyaninov, Michael A., Khodov, Ilya A. ^⁎

Source: In Journal of Molecular Liquids 1 April 2025 423

Solvent-mediated lignin depolymerization under oxidative conditions: Unveiling the role of solvents in the presence of polyoxometalates catalyst

Authors: Zhang, Qin ^a, Wang, Shumin ^b, Jia, Suyuan ^a, Shi, Junyou ^a, Xu, Wenbiao ^{a, ⁎}

Source: In Molecular Catalysis 1 March 2025 574

Direct photodegradation of aromatic carbamate pesticides: Kinetics and mechanisms in aqueous vs. non-aqueous media

Authors: Yuan, Yufan ^{a, 1}, Li, Danping ^{a, 1}, Huang, Huajun ^a, He, Jinbao ^a, Yu, Chenglong ^a, Gao, Yanpeng ^b, Vione, Davide ^{c, ⁎}, Fang, Hansun ^{a, ⁎}

Source: In Journal of Hazardous Materials 5 June 2025 489

Activity-based approach to predict the effect of solvent composition on the reaction kinetics of hydroformylation

Authors: Gerlach, Martin ^{a, ⁎}, Huxoll, Fabian ^b, Jameel, Froze ^c, Stein, Matthias ^c, Seidel-Morgenstern, Andreas ^c, Hamel, Christof ^a, Sadowski, Gabriele ^b

Source: In Chemical Engineering Journal 1 June 2025 513

A highly chromotropic phenacylated dissymmetric bis-viologen and its base-sensing properties

Authors: Silveira, Valentin ^a, Papadakis, Raffaello ^{a, b, ⁎}

Source: In Journal of Molecular Liquids 1 June 2025 427

Full-spectrum luminescence of nitrogen-sulfur co-doped carbon dots and their applications in LED lighting and organelle-lysosome labeling

Authors: Zhu, Jing, Zhao, Songfang, Guan, Ruifang ^⁎, Zhang, Hao ^⁎⁎

Source: In Dyes and Pigments June 2025 237

Programming molecular switches in water and ethanol via thermo-sensitive polymers for phase control in energetic crystals

Authors: Xinru Yang, Yushi Wen, Congmei Lin, Feiyan Gong, Zhijian Yang, Fude Nie

Source: Defence Technology, Vol 38, Iss , Pp 75-88 (2024)

Subject Terms: 2,4,6,8,10,12-Hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20), Phase stability, Polydopamine (PDA), Poly-N-Isopropylacrylamide (PNIPAM), Thermal and solvent effects, Military Science

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Relation: http://www.sciencedirect.com/science/article/pii/S2214914724000746; https://doaj.org/toc/2214-9147

Access URL: https://doaj.org/article/5ff5338306724f90b4fa2171c62f85a8

To Transfer or Not to Transfer an Electron: Anionic Metal Centers Reveal Dual Functionality for Polymerization Reactions

Authors: Andrei Evdokimov, Evangelos Miliordos

Source: Molecules, Vol 30, Iss 7, p 1570 (2025)

Subject Terms: metal anions, nucleophilic attack, electron transfer, radical polymerization, catalytic polymerization, solvent effects, Organic chemistry, QD241-441

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Relation: https://www.mdpi.com/1420-3049/30/7/1570; https://doaj.org/toc/1420-3049

Access URL: https://doaj.org/article/1dcbc5984c4841d4a32ecd183f8298ed

Using proton abstraction as a nonlinear optical amplifier in xanthone-based molecules: A DFT perspective

Authors: dos Santos, Neidy S.S. ^a, Torres, Alberto ^b, Georg, Herbert C. ^c, Provasi, Patricio F. ^d, Coutinho, Kaline ^b, Canuto, Sylvio ^b, Gester, Rodrigo ^{b, e, ⁎}

Source: In Chemical Physics Letters 16 February 2025 861

13C NMR investigation of solvent effect on the reversible reaction of ammonium carbamate for chemical heat pump

Authors: Dai, Suzhou ^{a, b, c}, Yin, Yonggao ^{a, b, ⁎}, Peruzzini, Maurizio ^c, Barzagli, Francesco ^c

Source: In Chemical Engineering Science 15 February 2025 305

Alcohol solvent effect on the self-assembly behaviors of lignin oligomers

Authors: Ya Ma, Zhicheng Jiang, Yafei Luo, Xingjie Guo, Xudong Liu, Yiping Luo, Bi Shi

Source: Green Energy & Environment, Vol 9, Iss 4, Pp 597-603 (2024)

Subject Terms: Lignin oligomers, Alcohol solvent, Self-assembly, LNPs, Solvent effects, Renewable energy sources, TJ807-830, Ecology, QH540-549.5

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Relation: http://www.sciencedirect.com/science/article/pii/S2468025723000638; https://doaj.org/toc/2468-0257

Access URL: https://doaj.org/article/8e08325723b54934a257fbd5cc77b085

Effect of the electronic properties of the side charges of neutral solvent molecules on the charges of the N and H atoms of the carbazole molecule: IR experiment and DFT calculations

Authors: Khodiev, Masrur ^{a, b, ⁎}, ISSAOUI, Noureddine ^{c, d, ⁎}, Al-Dossary, Omar M. ^e, Lavrik, Nikolai L. ^{f, ⁎}

Source: In Journal of Molecular Liquids 15 November 2024 414 Part B

Theoretical and experimental study of a new antioxidant xanthone: Solvent and intramolecular hydrogen bond effects

Authors: dos Santos, N.S.S. ^a, Barbieri, H.B. ^b, Pinheiro, M. ^{a, b}, Fill, T.P. ^b, Queiroz, M.H. ^c, Pina, J. ^d, Belo, E. ^e, Georg, H.C. ^f, da Cunha, A.R. ^{g, h}, Marinho, P.S.B. ^d, Marinho, A.M.R. ^d, Coutinho, K. ^h, Canuto, S. ^h, Gester, R. ^{h, i, ⁎}

Source: In Journal of Molecular Liquids 15 August 2024 408

Solvent effects, chemical reactivity, docking and antimicrobial activity of silver and gold nanocages glimepiride: Experimental and theoretical calculations

Authors: Venkatesh, G. ^{a, ⁎}, Vennila, P. ^b, Balasubramaniyan, S ^c

Source: In Chemical Physics Impact June 2024 8