Works matching DE "COMPUTER-assisted drug design"

Results: 473

Discovery of Potential Anthelmintic Agents Against Gyrodactylus kobayashii Through Computer‐Aided Drug Design and In Vivo Evaluation.

Published in:

Journal of Fish Diseases, 2025, v. 48, n. 6, p. 1, doi. 10.1111/jfd.14102

By:

Dong, Jing;
Xia, Liwei;
Liu, Yongtao;
Yang, Qiuhong;
Xu, Ning;
Ai, Xiaohui;
Zhou, Shun

Publication type:

Article

In Silico Models for Anti-COVID-19 Drug Discovery: A Systematic Review.

Published in:

Advances in Pharmacological & Pharmaceutical Sciences, 2023, p. 1, doi. 10.1155/2023/4562974

By:

Onyango, Okello Harrison

Publication type:

Article

The Determination of Molecular Electrostatic Potential and Anticancer Properties of Eugenol: A Theoretical Study.

Published in:

Celal Bayar University Journal of Science, 2024, v. 20, n. 4, p. 116, doi. 10.18466/cbayarfbe.1490879

By:

Bıçak, Bilge

Publication type:

Article

Computer-aided drug design for virtual-screening and active-predicting of main protease (M<sup>pro</sup>) inhibitors against SARS-CoV-2.

Published in:

Frontiers in Pharmacology, 2023, p. 1, doi. 10.3389/fphar.2023.1288363

By:

Renhui Dai;
Hongwei Gao;
Ruiling Su

Publication type:

Article

Molecular Modeling Guided Drug Designing for the Therapeutic Treatment of Rheumatoid Arthritis.

Published in:

Cellular Microbiology, 2022, p. 1, doi. 10.1155/2022/7360782

By:

Imran, Maheen;
Nasir, Muhammad Hassan;
Attique, Syed Awais;
Baig, Atif Amin;
Ain, Qurat Ul;
Usman, Muhammad;
Munir, Muzna;
Rathore, Hassaan Anwer

Publication type:

Article

Ansichten eines Preisträgers: Gisbert Schneider.

Published in:: Nachrichten aus der Chemie, 2022, v. 70, n. 5, p. 114, doi. 10.1002/nadc.20224125372
Publication type:: Article

SQM2.20: Semiempirical quantum-mechanical scoring function yields DFT-quality protein–ligand binding affinity predictions in minutes.

Published in:

Nature Communications, 2024, v. 15, n. 1, p. 1, doi. 10.1038/s41467-024-45431-8

By:

Pecina, Adam;
Fanfrlík, Jindřich;
Lepšík, Martin;
Řezáč, Jan

Publication type:

Article

Intensity-based statistical features for classification of lungs CT scan nodules using artificial intelligence techniques.

Published in:

Journal of Experimental & Theoretical Artificial Intelligence, 2015, v. 27, n. 6, p. 737, doi. 10.1080/0952813X.2015.1020526

By:

Akram, Sheeraz;
Javed, Muhammad Younus;
Hussain, Ayyaz;
Riaz, Farhan;
Usman Akram, M.

Publication type:

Article

Discovery of novel inhibition site centered on 114-bit tryptophan of Thioredoxin reductase 1 through computer-aided drug design.

Published in:

Arabian Journal of Chemistry, 2023, v. 16, n. 4, p. N.PAG, doi. 10.1016/j.arabjc.2023.104642

By:

Yang, Haoyi;
Wang, Hengyu;
Feng, Jia;
Liao, Jianmin;
Lu, Yuanyuan

Publication type:

Article

LigTMap: ligand and structure-based target identification and activity prediction for small molecular compounds.

Published in:

Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00523-1

By:

Shaikh, Faraz;
Tai, Hio Kuan;
Desai, Nirali;
Siu, Shirley W. I.

Publication type:

Article

Incorporating structural similarity into a scoring function to enhance the prediction of binding affinities.

Published in:

Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00493-4

By:

Ji, Beihong;
He, Xibing;
Zhang, Yuzhao;
Zhai, Jingchen;
Man, Viet Hoang;
Liu, Shuhan;
Wang, Junmei

Publication type:

Article

AutoGrow4: an open-source genetic algorithm for de novo drug design and lead optimization.

Published in:

Journal of Cheminformatics, 2020, v. 12, n. 1, p. 1, doi. 10.1186/s13321-020-00429-4

By:

Spiegel, Jacob O.;
Durrant, Jacob D.

Publication type:

Article

TeachOpenCADD: a teaching platform for computer-aided drug design using open source packages and data.

Published in:

Journal of Cheminformatics, 2019, v. 11, n. 1, p. N.PAG, doi. 10.1186/s13321-019-0351-x

By:

Sydow, Dominique;
Morger, Andrea;
Driller, Maximilian;
Volkamer, Andrea

Publication type:

Article

Insights into the computer-aided drug design and discovery based on anthraquinone scaffold for cancer treatment: A systematic review.

Published in:

PLoS ONE, 2024, v. 19, n. 5, p. 1, doi. 10.1371/journal.pone.0301396

By:

Chua, Hui Ming;
Moshawih, Said;
Kifli, Nurolaini;
Goh, Hui Poh;
Ming, Long Chiau

Publication type:

Article

Insights into the computer-aided drug design and discovery based on anthraquinone scaffold for cancer treatment: A protocol for systematic review.

Published in:

PLoS ONE, 2023, v. 18, n. 9, p. 1, doi. 10.1371/journal.pone.0290948

By:

Chua, Hui Ming;
Moshawih, Said;
Goh, Hui Poh;
Ming, Long Chiau;
Kifli, Nurolaini

Publication type:

Article

Computer-aided drug design supporting sunscreen research: a showcase study using previously synthesized hybrid UV filter-antioxidant compounds.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 8, p. 1, doi. 10.1007/s00894-024-06056-2

By:

dos Santos, Gustavo Alencar;
Gomes, João Victor Teixeira;
da Silva, Anne Cherem Peixoto;
dos Santos, Jean Leandro;
Bello, Murilo Lamim;
Santos, Bianca Aloise Maneira Corrêa

Publication type:

Article

Optimization of CHARMM force field parameters for ryanodine receptor inhibitory drug dantrolene using FFTK and FFParam.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 2, p. 1, doi. 10.1007/s00894-024-05841-3

By:

Akcay, Saliha Nur;
Saylan, Cemil Can;
Tekin, Adem;
Baday, Sefer

Publication type:

Article

Epicatechin analogues may hinder human parainfluenza virus infection by inhibition of hemagglutinin neuraminidase protein and prevention of cellular entry.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 10, p. 1, doi. 10.1007/s00894-022-05310-9

By:

Bhasin, Sidharth;
Nadar, Megh;
Hasija, Yasha

Publication type:

Article

Identification of novel inhibitors of S-adenosyl-L-homocysteine hydrolase via structure-based virtual screening and molecular dynamics simulations.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 10, p. 1, doi. 10.1007/s00894-022-05298-2

By:

Chen, Cong;
Zhou, Xiang-Hui;
Cheng, Wa;
Peng, Yan-Fen;
Yu, Qi-Ming;
Tan, Xiang-Duan

Publication type:

Article

An in silico study to unveil potential drugs and vaccine chimera for HBV capsid assembly protein: combined molecular docking and dynamics simulation approach.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 2, p. 1, doi. 10.1007/s00894-022-05042-w

By:

Ismail, Saba;
Waheed, Yasir;
Ahmad, Sajjad;
Ahsan, Omar;
Abbasi, Sumra Wajid;
Sadia, Khulah

Publication type:

Article

Druggability and drug-likeness concepts in drug design: are biomodelling and predictive tools having their say?

Published in:

2020

By:

Agoni, Clement;
Olotu, Fisayo A.;
Ramharack, Pritika;
Soliman, Mahmoud E.

Publication type:

Literature Review

Pharmacophore modeling and virtual screening in search of novel Bruton's tyrosine kinase inhibitors.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 7, p. N.PAG, doi. 10.1007/s00894-019-4047-y

By:

Sharma, Aditya;
Thelma, B. K.

Publication type:

Article

Evolution of modern age drug discovery of lipopeptides and computer-aided drug discovery in India.

Published in:

Indian Journal of Biochemistry & Biophysics, 2022, v. 59, n. 5, p. 503

By:

Yadav, Manisha;
Eswari, J. Satya

Publication type:

Article

Identification of novel PTPRQ phosphatase inhibitors based on the virtual screening with docking simulations.

Published in:

Theoretical Biology & Medical Modelling, 2013, v. 10, n. 1, p. 1, doi. 10.1186/1742-4682-10-49

By:

Hwangseo Park;
Keum Ran Yu;
Bonsu Ku;
Bo Yeon Kim;
Seung Jun Kim

Publication type:

Article

From byte to bench to bedside: molecular dynamics simulations and drug discovery.

Published in:

BMC Biology, 2023, v. 21, n. 1, p. 1, doi. 10.1186/s12915-023-01791-z

By:

Ahmed, Mayar;
Maldonado, Alex M.;
Durrant, Jacob D.

Publication type:

Article

From chemoproteomic‐detected amino acids to genomic coordinates: insights into precise multi‐omic data integration.

Published in:

Molecular Systems Biology, 2021, v. 17, n. 2, p. 1, doi. 10.15252/msb.20209840

By:

Palafox, Maria F;
Desai, Heta S;
Arboleda, Valerie A;
Backus, Keriann M

Publication type:

Article

Mapping trends in hemifacial spasm research: bibliometric and visualization‑based analyses of the web of science core collection: a correspondence.

Published in:

Neurosurgical Review, 2024, v. 47, n. 1, p. 1, doi. 10.1007/s10143-024-02577-9

By:

Chen, Shupeng;
Zhang, Meiling;
Zeng, Yingjian

Publication type:

Article

Computational Drug Design Approaches for the Identification of Novel Antidiabetic Compounds from Natural Resources through Molecular Docking, ADMET, and Toxicological Studies.

Published in:

Cell Biochemistry & Biophysics, 2025, v. 83, n. 1, p. 1057, doi. 10.1007/s12013-024-01540-1

By:

Akter, Bakul;
Uddin, Md. Sohorab;
Islam, Mohammad Rashedul;
Ahamed, Kutub Uddin;
Aktar, Most. Nazmin;
Hossain, Mohammed Kamrul;
Salamatullah, Ahmad Mohammad;
Bourhia, Mouhammed

Publication type:

Article

Computational and experimental analyses of alanine racemase suggest new avenues for developing allosteric small‐molecule antibiotics.

Published in:

Drug Development Research, 2023, v. 84, n. 5, p. 999, doi. 10.1002/ddr.22068

By:

van Wieren, Arie;
Durrant, Jacob D.;
Majumdar, Sudipta

Publication type:

Article

Computational Approaches for Drug Discovery.

Published in:

Drug Development Research, 2014, v. 75, n. 6, p. 412, doi. 10.1002/ddr.21222

By:

Hung, Che-Lun;
Chen, Chi-Chun

Publication type:

Article

Ribosome‐targeting antibacterial agents: Advances, challenges, and opportunities.

Published in:

Medicinal Research Reviews, 2021, v. 41, n. 4, p. 1855, doi. 10.1002/med.21780

By:

Zhang, Laiying;
He, Jun;
Bai, Lang;
Ruan, Shihua;
Yang, Tao;
Luo, Youfu

Publication type:

Article

Rational Development of Bacterial Ureases Inhibitors.

Published in:

Chemical Record, 2022, v. 22, n. 8, p. 1, doi. 10.1002/tcr.202200026

By:

Loharch, Saurabh;
Berlicki, Łukasz

Publication type:

Article

Computer-Aided Drug Design of Novel Derivatives of 2-Amino-7,9-dihydro-8H-purin-8-one as Potent Pan-Janus JAK3 Inhibitors.

Published in:

Molecules, 2023, v. 28, n. 15, p. 5914, doi. 10.3390/molecules28155914

By:

Faris, Abdelmoujoud;
Ibrahim, Ibrahim M.;
Al kamaly, Omkulthom;
Saleh, Asmaa;
Elhallaoui, Menana

Publication type:

Article

Correction: Bassani, D.; Moro, S. Past, Present, and Future Perspectives on Computer-Aided Drug Design Methodologies. Molecules 2023, 28 , 3906.

Published in:

2023

By:

Bassani, Davide;
Moro, Stefano

Publication type:

Correction Notice

Structure-Based Design of Novel MAO-B Inhibitors: A Review.

Published in:

Molecules, 2023, v. 28, n. 12, p. 4814, doi. 10.3390/molecules28124814

By:

Mateev, Emilio;
Georgieva, Maya;
Mateeva, Alexandrina;
Zlatkov, Alexander;
Ahmad, Shaban;
Raza, Khalid;
Azevedo, Vasco;
Barh, Debmalya

Publication type:

Article

Past, Present, and Future Perspectives on Computer-Aided Drug Design Methodologies.

Published in:

Molecules, 2023, v. 28, n. 9, p. 3906, doi. 10.3390/molecules28093906

By:

Bassani, Davide;
Moro, Stefano

Publication type:

Article

Targeting Toxoplasma gondii ME49 TgAPN2: A Bioinformatics Approach for Antiparasitic Drug Discovery.

Published in:

Molecules, 2023, v. 28, n. 7, p. 3186, doi. 10.3390/molecules28073186

By:

Altharawi, Ali

Publication type:

Article

Steered Molecular Dynamics Simulations Study on FABP4 Inhibitors.

Published in:

Molecules, 2023, v. 28, n. 6, p. 2731, doi. 10.3390/molecules28062731

By:

Tomarchio, Rosario;
Patamia, Vincenzo;
Zagni, Chiara;
Crocetti, Letizia;
Cilibrizzi, Agostino;
Floresta, Giuseppe;
Rescifina, Antonio

Publication type:

Article

Rational Computational Approaches in Drug Discovery: Potential Inhibitors for Allosteric Regulation of Mutant Isocitrate Dehydrogenase-1 Enzyme in Cancers.

Published in:

Molecules, 2023, v. 28, n. 5, p. 2315, doi. 10.3390/molecules28052315

By:

Thamim, Masthan;
Agrahari, Ashish Kumar;
Gupta, Pawan;
Thirumoorthy, Krishnan

Publication type:

Article

Computer-Aided Drug Design towards New Psychotropic and Neurological Drugs.

Published in:

Molecules, 2023, v. 28, n. 3, p. 1324, doi. 10.3390/molecules28031324

By:

Dorahy, Georgia;
Chen, Jake Zheng;
Balle, Thomas

Publication type:

Article

Identification of Potential Antitubulin Agents with Anticancer Assets from a Series of Imidazo[1,2- a ]quinoxaline Derivatives: In Silico and In Vitro Approaches.

Published in:

Molecules, 2023, v. 28, n. 2, p. 802, doi. 10.3390/molecules28020802

By:

Goel, Kapil Kumar;
Hussain, Afzal;
Altamimi, Mohammad A.;
Rajput, Satyendra Kumar;
Sharma, Prince Prashant;
Kharb, Rajeev;
Mahdi, Wael A.;
Imam, Syed Sarim;
Alshehri, Sultan;
Alnemer, Osamah Abdulrahman;
Chaudhary, Anu

Publication type:

Article

Bridging the Gap in Malaria Parasite Resistance, Current Interventions, and the Way Forward from in Silico Perspective: A Review.

Published in:

Molecules, 2022, v. 27, n. 22, p. 7915, doi. 10.3390/molecules27227915

By:

Kumi, Ransford Oduro;
Oti, Belinda;
Abo-Dya, Nader E.;
Alahmdi, Mohamed Issa;
Soliman, Mahmoud E. S.

Publication type:

Article

PacDOCK: A Web Server for Positional Distance-Based and Interaction-Based Analysis of Docking Results.

Published in:

Molecules, 2022, v. 27, n. 20, p. 6884, doi. 10.3390/molecules27206884

By:

Carbone, Jacopo;
Ghidini, Alessia;
Romano, Antonio;
Gentilucci, Luca;
Musiani, Francesco

Publication type:

Article

Discovery of Novel c-Jun N-Terminal Kinase 1 Inhibitors from Natural Products: Integrating Artificial Intelligence with Structure-Based Virtual Screening and Biological Evaluation.

Published in:

Molecules, 2022, v. 27, n. 19, p. 6249, doi. 10.3390/molecules27196249

By:

Yang, Ruoqi;
Zhao, Guiping;
Yan, Bin

Publication type:

Article

Computer-Aided Drug Design Boosts RAS Inhibitor Discovery.

Published in:

Molecules, 2022, v. 27, n. 17, p. 5710, doi. 10.3390/molecules27175710

By:

Wang, Ge;
Bai, Yuhao;
Cui, Jiarui;
Zong, Zirui;
Gao, Yuan;
Zheng, Zhen

Publication type:

Article

Open-Source Browser-Based Tools for Structure-Based Computer-Aided Drug Discovery.

Published in:

Molecules, 2022, v. 27, n. 14, p. N.PAG, doi. 10.3390/molecules27144623

By:

Wang, Ann;
Durrant, Jacob D.

Publication type:

Article

Allostery Inhibition of BACE1 by Psychotic and Meroterpenoid Drugs in Alzheimer's Disease Therapy.

Published in:

Molecules, 2022, v. 27, n. 14, p. N.PAG, doi. 10.3390/molecules27144372

By:

Ugbaja, Samuel C.;
Lawal, Isiaka A.;
Abubakar, Bahijjahtu H.;
Mushebenge, Aganze G.;
Lawal, Monsurat M.;
Kumalo, Hezekiel M.

Publication type:

Article

Application of Mathematical Modeling and Computational Tools in the Modern Drug Design and Development Process.

Published in:

Molecules, 2022, v. 27, n. 13, p. 4169, doi. 10.3390/molecules27134169

By:

Hasan, Md Rifat;
Alsaiari, Ahad Amer;
Fakhurji, Burhan Zain;
Molla, Mohammad Habibur Rahman;
Asseri, Amer H.;
Sumon, Md Afsar Ahmed;
Park, Moon Nyeo;
Ahammad, Foysal;
Kim, Bonglee

Publication type:

Article

Advancing Cheminformatics—A Theme Issue in Honor of Professor Jürgen Bajorath.

Published in:

Molecules, 2022, v. 27, n. 8, p. N.PAG, doi. 10.3390/molecules27082542

By:

Vogt, Martin

Publication type:

Article

DrugDevCovid19: An Atlas of Anti-COVID-19 Compounds Derived by Computer-Aided Drug Design.

Published in:

Molecules, 2022, v. 27, n. 3, p. 683, doi. 10.3390/molecules27030683

By:

Liu, Yang;
Gan, Jianhong;
Wang, Rongqi;
Yang, Xiaocong;
Xiao, Zhixiong;
Cao, Yang

Publication type:

Article