Insilico Approaches in Anesthetic Drug Development: Computer Aided Drug Designing.

Συγγραφείς: Peng QX; Department of Anesthesiology, The First Hospital of Changsha, Changsha, China., Guan XH; Department of Anesthesiology, The First Hospital of Changsha, Changsha, China., Yi ZG; Department of Anesthesiology, The First Hospital of Changsha, Changsha, China., Su YP; Department of Anesthesiology, The First Hospital of Changsha, Changsha, China.

Πηγή: Drug research [Drug Res (Stuttg)] 2015 Nov; Vol. 65 (11), pp. 587-91. Date of Electronic Publication: 2014 Dec 02.

Τύπος έκδοσης: Journal Article

Στοιχεία περιοδικού: Publisher: Thieme Country of Publication: Germany NLM ID: 101602406 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 2194-9387 (Electronic) Linking ISSN: 21949379 NLM ISO Abbreviation: Drug Res (Stuttg) Subsets: MEDLINE

Ιατρικοί όροι (MeSH): Computer Simulation* , Computer-Aided Design* , Drug Design*, Anesthetics/*chemistry, Anesthetics/pharmacokinetics ; Anesthetics/toxicity ; Receptors, GABA-A/drug effects ; Humans ; Models, Molecular ; Molecular Docking Simulation ; User-Computer Interface

Intelligent design and synthesis of nucleobase and amino acid-based ligands to inhibit the JAK2 enzyme to treat rheumatoid arthritis.

Συγγραφείς: Zarei A; Department of Chemistry, Sharif University of Technology, Tehran, 14588-89694, Iran., Fatahi A; Department of Chemistry, Sharif University of Technology, Tehran, 14588-89694, Iran. fattahi@sharif.edu.

Πηγή: Amino acids [Amino Acids] 2025 Nov 07; Vol. 57 (1), pp. 53. Date of Electronic Publication: 2025 Nov 07.

Τύπος έκδοσης: Journal Article

Στοιχεία περιοδικού: Publisher: Springer-Verlag Country of Publication: Austria NLM ID: 9200312 Publication Model: Electronic Cited Medium: Internet ISSN: 1438-2199 (Electronic) Linking ISSN: 09394451 NLM ISO Abbreviation: Amino Acids Subsets: MEDLINE

Ιατρικοί όροι (MeSH): Arthritis, Rheumatoid*/drug therapy , Arthritis, Rheumatoid*/enzymology , Amino Acids*/chemistry , Janus Kinase 2*/antagonists & inhibitors , Janus Kinase 2*/chemistry , Janus Kinase 2*/metabolism , Protein Kinase Inhibitors*/chemistry , Protein Kinase Inhibitors*/chemical synthesis , Protein Kinase Inhibitors*/pharmacology , Drug Design*, Ligands ; Molecular Docking Simulation ; Humans ; Molecular Dynamics Simulation

Computer Simulations in the Pharmaceutical Industry : Volume 1

Συγγραφείς: Kiran Gangarapu, Prabhakar Reddy Veerareddy

Resource Type: eBook.

Θέματα: Drug development--Computer simulation, Pharmaceutical industry--Technological innovatio

Categories: TECHNOLOGY & ENGINEERING / Pharmaceutical, MEDICAL / Pharmacology, MEDICAL / Pharmacy, SCIENCE / Biotechnology

Computational Methods in Drug Discovery and Repurposing for Cancer Therapy

Συγγραφείς: Ganji Purnachandra Nagaraju, Venkatesan Amouda, Ampasala Dinakara Rao

Resource Type: eBook.

Θέματα: Cancer--Chemotherapy, Drug development--Computer simulation, Drug development--Mathematical models, Computational chemistry, Computational biology, Cancer--Chimiothe´rapie, Me´dicaments--De´veloppement--Simulation par o, Me´dicaments--De´veloppement--Mode`les mathe´m, Bio-informatique

Categories: COMPUTERS / Business & Productivity Software / Business Intelligence, SCIENCE / Bioinformatics

Current Trends in Computational Modeling for Drug Discovery

Συγγραφείς: Supratik Kar, Jerzy Leszczynski

Resource Type: eBook.

Θέματα: Drug development--Data processing, Drug development--Computer simulation

Categories: SCIENCE / Chemistry / Physical & Theoretical, MEDICAL / Pharmacology, SCIENCE / Life Sciences / Biology, SCIENCE / Chemistry / Clinical, SCIENCE / Chemistry / Computational & Molecular Modeling

Drug Target Selection and Validation

Συγγραφείς: Marcus T. Scotti, Carolina L. Bellera

Resource Type: eBook.

Θέματα: Drugs--Computer-aided design, Drug development--Computer simulation

Categories: MEDICAL / Pharmacology, MEDICAL / Pharmacy, SCIENCE / Life Sciences / Biochemistry, SCIENCE / Chemistry / Clinical, SCIENCE / Chemistry / Organic, SCIENCE / Chemistry / Physical & Theoretical, SCIENCE / Life Sciences / Molecular Biology

Development of Innovative Drugs Via Modeling with MATLAB

Συγγραφείς: Ronald Gieschke, Daniel Serafin

Resource Type: eBook.

Θέματα: Computer simulation, Mathematical models, Drug development--Computer simulation, Digital computer simulation, Pharmaceutical chemistry, Drugs--Design

Categories: MEDICAL / Pharmacology, COMPUTERS / Computer Simulation, MEDICAL / Pharmacy, SCIENCE / Life Sciences / Biology, SCIENCE / Chemistry / Organic, SCIENCE / Research & Methodology

Molecular docking based comparative study of antiviral compounds on SARS-CoV-2 spike protein.

Συγγραφείς: Nagavarapu, Sowmya, Kumar, Jitendra, Biswal, Pradyut K.

Πηγή: Natural Product Research; Sep2025, Vol. 39 Issue 17, p4975-4983, 9p

Θεματικοί όροι: SARS-CoV-2, Molecular docking, Therapeutics, Computer simulation, Antiviral agents, Ligand binding (Biochemistry)

Few-shot learning for low data drug discovery

Συγγραφείς: Vella, Daniel (2022)

Θεματικοί όροι: Drug development -- Computer simulation, Drugs--Structure-activity relationships -- Computer simulation, Ligand binding (Biochemistry) -- Computer simulation, Machine learning

Relation: https://www.um.edu.mt/library/oar/handle/123456789/108340

Διαθεσιμότητα: https://www.um.edu.mt/library/oar/handle/123456789/108340

Monte Carlo Simulation for the Pharmaceutical Industry : Concepts, Algorithms, and Case Studies

Συγγραφείς: Mark Chang

Resource Type: eBook.

Θέματα: Drugs--Design, Drug development--Computer simulation, Monte Carlo method

Categories: MEDICAL / Pharmacology, COMPUTERS / Computer Simulation, MEDICAL / Biostatistics

Data Mining in Drug Discovery

Συγγραφείς: Rémy D. Hoffmann, Arnaud Gohier, Pavel Pospisil

Resource Type: eBook.

Θέματα: Drug development--Computer simulation, Data mining, Drugs--Research

Categories: MEDICAL / Pharmacology

Penicillium‐Derived Inhibitors of Plasmodium falciparum Lactate Dehydrogenase (PfLDH): A Computational Approach for Novel Antimalarial Therapy Development.

Συγγραφείς: Sama-ae, Imran, Muengthongon, Pimthip, Tohlaeh, Azeezah, Rukhachan, Watcharaphon, Kiattikul, Pawika, Samaeng, Fathiyah, Mitklin, Aritsara, Rahman, Md. Atiar, Tedasen, Aman, Kwankaew, Pattamaporn, Kotepui, Manas, Kepan, Anirut, Carradori, Simone

Πηγή: Scientifica; 8/4/2025, Vol. 2025, p1-28, 28p

Θεματικοί όροι: Plasmodium falciparum, Lactate dehydrogenase, Ligand binding (Biochemistry), Molecular docking, Drug discovery, Penicillium, Metabolites, Antimalarials

Anticancer Activity in Heterocyclic Organic Structures : A Pathway to Novel Drug Development Part 1

Συγγραφείς: Larbi El Mchichi, Mohammed Bouachrine, Tahar Lakhlifi

Resource Type: eBook.

Θέματα: Heterocyclic compounds--Analysis, Antineoplastic agents--Development--Computer simulation, Cancer--Chemotherapy, QSAR (Biochemistry)

Categories: SCIENCE / Life Sciences / Biochemistry, MEDICAL / Pharmacology, SCIENCE / Chemistry / Organic

Chemoinformatics investigation of newly designed borneol and phenolic diterpenoid derivatives as potential anti-influenza A virus agents.

Συγγραφείς: Ibrahim, Muhammad Tukur, Abdullahi, Mustapha, Nuhu, Abdullahi Maikudi, Sa'adu, Saifullahi Kabiru

Πηγή: Discover Chemistry; Dec2025, Vol. 2 Issue 1, p1-17, 17p

Θεματικοί όροι: Influenza A virus, Hemagglutinin, Cheminformatics, Diterpenes, Molecular dynamics, Computer-assisted drug design, Molecular docking, Molecules

Digital twin-enhanced three-organ microphysiological system for studying drug pharmacokinetics in pregnant women.

Συγγραφείς: Graf, Katja, Murrieta-Coxca, José Martin, Vogt, Tobias, Besser, Sophie, Geilen, Daria, Kaden, Tim, Bothe, Anne-Katrin, Morales-Prieto, Diana Maria, Amiri, Behnam, Schaller, Stephan, Kaufmann, Ligaya, Raasch, Martin, Ammar, Ramy M., Maass, Christian

Πηγή: Frontiers in Pharmacology; 2025, p1-21, 21p

Θεματικοί όροι: Prenatal drug exposure, Oral drug administration, Microphysiological systems, Drug metabolism, Digital twin

Lumacaftor as a potential repurposed drug in targeting breast cancer stem cells: insights from in silico study.

Συγγραφείς: Pathak, Yamini, Camps, Ihosvany, Yadav, Manju, Mishra, Amaresh, Upadhyay, Jyoti, Tripathi, Vishwas

Πηγή: Journal of Molecular Modeling; Jul2024, Vol. 30 Issue 7, p1-13, 13p

Θεματικοί όροι: Cancer stem cells, Wnt signal transduction, Breast cancer, Breast cancer prognosis, Molecular docking, Cancer prognosis

Εταιρία/Οντότητα: United States. Food & Drug Administration

A Workflow Combining Machine Learning with Molecular Simulations Uncovers Potential Dual-Target Inhibitors against BTK and JAK3.

Συγγραφείς: Liu, Lu, Na, Risong, Yang, Lianjuan, Liu, Jixiang, Tan, Yingjia, Zhao, Xi, Huang, Xuri, Chen, Xuecheng

Πηγή: Molecules; Oct2023, Vol. 28 Issue 20, p7140, 21p

Θεματικοί όροι: Bruton tyrosine kinase, Machine learning, Human fingerprints, Workflow, Molecular dynamics, Drug absorption

A model for cancer chemo-immunotherapy treatment schedules.

Συγγραφείς: Dutta, Tarini Kumar, Moore, Janice, Shillor, Meir, Sangma, Silmera A.

Πηγή: Biomath; 2025, Vol. 14 Issue 1, p1-11, 11p

Θεματικοί όροι: Cancer chemotherapy, Cancer treatment, Computer simulation, Immunotherapy, Dynamical systems

Structure-based drug design, molecular dynamics simulation, ADMET, and quantum chemical studies of some thiazolinones targeting influenza neuraminidase.

Συγγραφείς: Abdullahi, Mustapha, Uzairu, Adamu, Shallangwa, Gideon Adamu, Mamza, Paul Andrew, Ibrahim, Muhammad Tukur, Ahmad, Iqrar, Patel, Harun

Πηγή: Journal of Biomolecular Structure & Dynamics; 2023, Vol. 41 Issue 23, p13829-13843, 15p

Drug discovery and development with special reference to molecular modeling: A bibliometric approach (2005-2024).

Συγγραφείς: Nayak, Pawan, Ligade, Virendra S.

Πηγή: Journal of Applied Pharmaceutical Science; Apr2026, Vol. 16 Issue 4, p92-99, 8p