Search Results - "Rayka M"

Author Index Volume 23 (2024).

Source: Journal of Computational Biophysics & Chemistry; Dec2024, Vol. 23 Issue 10, p1389-1401, 13p

Subject Terms: COMPUTATIONAL chemistry, FATTY acid synthases, METASTATIC breast cancer, AMINO acid separation, EHRLICH ascites carcinoma, LIPASES

Recent advances in computational and experimental protein-ligand affinity determination techniques.

Authors: Kairys, Visvaldas Baranauskiene, Lina Kazlauskiene, Migle et al.

Source: Expert Opinion on Drug Discovery; Jun2024, Vol. 19 Issue 6, p649-670, 22p

Predicting Protein–Ligand Binding Affinity Using Fusion Model of Spatial-Temporal Graph Neural Network and 3D Structure-Based Complex Graph.

Authors: Li, Gaili Yuan, Yongna Zhang, Ruisheng

Source: Interdisciplinary Sciences: Computational Life Sciences; Jun2025, Vol. 17 Issue 2, p257-276, 20p

Subject Terms: GRAPH neural networks, ARTIFICIAL intelligence, LIGANDS (Biochemistry), REPRESENTATIONS of graphs, AMINO acid sequence, PROTEIN-ligand interactions

Improving protein-ligand docking results using the Semiempirical quantum mechanics: testing on the PDBbind 2016 core set.

Authors: Mohebbinia, Zainab Firouzi, Rohoullah Karimi-Jafari, Mohammad Hossein

Source: Journal of Biomolecular Structure & Dynamics; Apr(late)2025, Vol. 43 Issue 7, p3602-3612, 11p

Achieving well-informed decision-making in drug discovery: a comprehensive calibration study using neural network-based structure-activity models.

Authors: Friesacher, Hannah Rosa Engkvist, Ola Mervin, Lewis et al.

Source: Journal of Cheminformatics; 3/5/2025, Vol. 17 Issue 1, p1-24, 24p

Subject Terms: DRUG discovery, MATHEMATICAL statistics, BAYESIAN analysis, ARTIFICIAL intelligence, DEEP learning, LOGISTIC regression analysis

Two-component density functional theory for muonic molecules: Inclusion of the electron–positive muon correlation functional.

Authors: Goli, Mohammad Shahbazian, Shant

Source: Journal of Chemical Physics; 1/28/2022, Vol. 156 Issue 4, p1-16, 16p

Subject Terms: DENSITY functional theory, POSITRONS, MUONS, GROUND state energy

SadNet: a novel multimodal fusion network for protein–ligand binding affinity prediction.

Authors: Hong, Qiansen Zhou, Guoqiang Qin, Yuke et al.

Source: Physical Chemistry Chemical Physics (PCCP); 4/28/2024, Vol. 26 Issue 16, p12880-12891, 12p

An ensemble‐based approach to estimate confidence of predicted protein–ligand binding affinity values.

Authors: Rayka, Milad Mirzaei, Morteza Mohammad Latifi, Ali

Source: Molecular Informatics; Apr2024, Vol. 43 Issue 4, p1-15, 15p

Subject Terms: PEARSON correlation (Statistics), LIGAND binding (Biochemistry), HYDROPHOBIC interactions, WEB-based user interfaces, WEB hosting

LCP: Simple Representation of Docking Poses for Machine Learning: A Case Study on Xanthine Oxidase Inhibitors.

Authors: Kawai, Kentaro Asanuma, Yoshitaka Kato, Toshiki et al.

Source: Molecular Informatics; May2022, Vol. 41 Issue 5, p1-8, 8p

Subject Terms: XANTHINE oxidase, MACHINE learning, DEUTERIUM, MOLECULAR docking, SUPPORT vector machines

Editorial: Special Issue on Artificial Intelligence in Biophysics and Chemistry.

Authors: Chen, Dong Jiang, Jian Wang, Menglun

Source: Journal of Computational Biophysics & Chemistry; Aug2024, Vol. 23 Issue 6, p721-722, 2p

Subject Terms: ARTIFICIAL intelligence, BIOPHYSICS, DEEP learning, MACHINE learning, NATURAL language processing, LIFE sciences

GB‐score: Minimally designed machine learning scoring function based on distance‐weighted interatomic contact features.

Authors: Rayka, Milad Firouzi, Rohoullah

Source: Molecular Informatics; Mar2023, Vol. 42 Issue 3, p1-10, 10p

Subject Terms: DEEP learning, MACHINE learning, COMPUTER-assisted drug design, PEARSON correlation (Statistics), BOOSTING algorithms, DRUG discovery

Incorporating nuclear vibrational energies into the "atom in molecules" analysis: An analytical study.

Authors: Gharabaghi, Masumeh Shahbazian, Shant

Source: Journal of Chemical Physics; 2017, Vol. 146 Issue 15, p1-9, 9p

Subject Terms: NUCLEAR vibrational states, QUANTUM theory, HARTREE-Fock approximation, WAVE functions, ATOMS in molecules theory, HARMONIC oscillators

Protein–Ligand Docking in the Machine-Learning Era.

Authors: Yang, Chao Chen, Eric Anthony Zhang, Yingkai

Source: Molecules; Jul2022, Vol. 27 Issue 14, pN.PAG-N.PAG, 24p

Subject Terms: MOLECULAR docking, DEEP learning, MACHINE learning, BINDING sites, DRUG discovery

How intrinsic nuclear nonadiabaticity affects molecular structure, electronic density, and conformational stability: Insights from the multicomponent DFT calculations of Mu/H isotopologues.

Authors: Goli, Mohammad Jalili, Seifollah

Source: International Journal of Quantum Chemistry; Nov2018, Vol. 118 Issue 22, pN.PAG-N.PAG, 1p

Subject Terms: MOLECULAR structure, ELECTRONIC density of states, DENSITY functional theory, HYDROGEN bonding, ISOTOPOLOGUES

Approaches Of Computational Biophysics And Chemistry In Molecular Biology

Authors: Emil Alexov

Resource Type: eBook.

Subjects: Molecular biology--Data processing

Categories: SCIENCE / Bioinformatics, SCIENCE / Life Sciences / Biochemistry, SCIENCE / Life Sciences / Molecular Biology

Universal Access in Human-Computer Interaction. Context Diversity : 6th International Conference, UAHCI 2011, Held As Part of HCI International 2011, Orlando, FL, USA, July 9-14, 2011, Proceedings, Part III

Authors: Constantine Stephanidis

Resource Type: eBook.

Subjects: User interfaces (Computer systems), Human-computer interaction

Categories: COMPUTERS / Human-Computer Interaction (HCI), COMPUTERS / User Interfaces