Works matching DE "COMPUTER-assisted drug design"

Results: 475

Abstracts.

Published in:: FEBS Open Bio, 2025, v. 15, p. 14, doi. 10.1002/2211-5463.70030
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

Post-mortem genetic analysis of sudden unexplained death in a young cohort: a whole-exome sequencing study.

Published in:

International Journal of Legal Medicine, 2023, v. 137, n. 6, p. 1661, doi. 10.1007/s00414-023-03075-1

By:

Wang, Shouyu;
Chen, Yongsheng;
Du, Jianghua;
Wang, Zhimin;
Lin, Zijie;
Hong, Guanghui;
Qu, Dong;
Shen, Yiwen;
Li, Liliang

Publication type:

Article

Rational design of stapled antimicrobial peptides.

Published in:

Amino Acids, 2023, v. 55, n. 4, p. 421, doi. 10.1007/s00726-023-03245-w

By:

You, YuHao;
Liu, HongYu;
Zhu, YouZhuo;
Zheng, Heng

Publication type:

Article

PinaColada: peptide-inhibitor ant colony ad-hoc design algorithm.

Published in:

Bioinformatics, 2016, v. 32, n. 15, p. 2289, doi. 10.1093/bioinformatics/btw133

By:

Zaidman, Daniel;
Wolfson, Haim J.

Publication type:

Article

Drug Discovery for SARS-CoV-2 Utilizing Computer-Aided Drug Design Approaches.

Published in:

COVID, 2025, v. 5, n. 3, p. 32, doi. 10.3390/covid5030032

By:

Guo, Jiao;
Bai, Yang;
Guo, Yan;
Wang, Meihua;
Ji, Xinxin;
Wang, Yang

Publication type:

Article

Chemoinformatic design and profiling of some derivatives of 1, 2, 4-oxadiazole as potential dengue virus NS-5 inhibitors.

Published in:

Bulletin of the National Research Centre, 2022, v. 46, n. 1, p. 1, doi. 10.1186/s42269-022-00755-7

By:

Adawara, Samuel Ndaghiya;
Shallangwa, Gideon Adamu;
Mamza, Paul Andrew;
Abdulkadir, Ibrahim

Publication type:

Article

In-Silico Lead Druggable Compounds Identification against SARS COVID-19 Main Protease Target from In-House, Chembridge and Zinc Databases by Structure-Based Virtual Screening, Molecular Docking and Molecular Dynamics Simulations.

Published in:

Bioengineering (Basel), 2023, v. 10, n. 1, p. 100, doi. 10.3390/bioengineering10010100

By:

Ghufran, Mehreen;
Ullah, Mehran;
Khan, Haider Ali;
Ghufran, Sabreen;
Ayaz, Muhammad;
Siddiq, Muhammad;
Abbas, Syed Qamar;
Hassan, Syed Shams ul;
Bungau, Simona

Publication type:

Article

Emerging Promise of Computational Techniques in Anti-Cancer Research: At a Glance.

Published in:

Bioengineering (Basel), 2022, v. 9, n. 8, p. N.PAG, doi. 10.3390/bioengineering9080335

By:

Rahman, Md. Mominur;
Islam, Md. Rezaul;
Rahman, Firoza;
Rahaman, Md. Saidur;
Khan, Md. Shajib;
Abrar, Sayedul;
Ray, Tanmay Kumar;
Uddin, Mohammad Borhan;
Kali, Most. Sumaiya Khatun;
Dua, Kamal;
Kamal, Mohammad Amjad;
Chellappan, Dinesh Kumar

Publication type:

Article

Quantitative determination of SLC2A1 variant functional effects in GLUT1 deficiency syndrome.

Published in:

Annals of Clinical & Translational Neurology, 2023, v. 10, n. 5, p. 787, doi. 10.1002/acn3.51767

By:

Tayebi, Naeimeh;
Leon‐Ricardo, Brian;
McCall, Kevin;
Mehinovic, Elvisa;
Engelstad, Kristin;
Huynh, Vincent;
Turner, Tychele N.;
Weisenberg, Judy;
Thio, Liu L.;
Hruz, Paul;
Williams, Robin S. B.;
De Vivo, Darryl C.;
Petit, Vincent;
Haller, Gabe;
Gurnett, Christina A.

Publication type:

Article

A Theobromine Derivative with Anticancer Properties Targeting VEGFR‐2: Semisynthesis, in silico and in vitro Studies.

Published in:

ChemistryOpen, 2023, v. 12, n. 10, p. 1, doi. 10.1002/open.202300066

By:

Eissa, Ibrahim H.;
Yousef, Reda G.;
Elkady, Hazem;
Elkaeed, Eslam B.;
Alsfouk, Aisha A.;
Husein, Dalal Z.;
Ibrahim, Ibrahim M.;
Radwan, Mohamed M.;
Metwaly, Ahmed M.

Publication type:

Article

Hecogenin a Plant Derived Small Molecule as an Antagonist to BACE-1: A Potential Target for Neurodegenerative Disorders.

Published in:

Metabolites (2218-1989), 2023, v. 13, n. 6, p. 758, doi. 10.3390/metabo13060758

By:

Padmanabhan, Deepthi;
Siddiqui, Manzer H.;
Natarajan, Purushothaman;
Palanisamy, Senthilkumar

Publication type:

Article

Effects of reference population size and structure on genomic prediction of maternal traits in two pig lines using whole‐genome sequence‐, high‐density‐ and combined annotation‐dependent depletion genotypes.

Published in:

Journal of Animal Breeding & Genetics, 2024, v. 141, n. 6, p. 587, doi. 10.1111/jbg.12865

By:

Kjetså, Maria V.;
Gjuvsland, Arne B.;
Grindflek, Eli;
Meuwissen, Theo

Publication type:

Article

Discovering Anti-Cancer Drugs via Computational Methods.

Published in:

Frontiers in Pharmacology, 2020, p. 1, doi. 10.3389/fphar.2020.00733

By:

Cui, Wenqiang;
Aouidate, Adnane;
Wang, Shouguo;
Yu, Qiuliyang;
Li, Yanhua;
Yuan, Shuguang

Publication type:

Article

Repurposing Clinical Drugs as AdoMetDC Inhibitors Using the SCAR Strategy.

Published in:

Frontiers in Pharmacology, 2020, p. 1, doi. 10.3389/fphar.2020.00248

By:

Zhang, Yan;
Zheng, Qiang;
Zhou, Yin;
Liu, Sen

Publication type:

Article

Internet-Delivered Health Interventions That Work: Systematic Review of Meta-Analyses and Evaluation of Website Availability.

Published in:

2017

By:

Rogers, Mary AM;
Lemmen, Kelsey;
Kramer, Rachel;
Mann, Jason;
Chopra, Vineet

Publication type:

journal article

A Learning Health Care System Using Computer-Aided Diagnosis.

Published in:

2017

By:

Cahan, Amos;
Cimino, James J

Publication type:

journal article

In silico construction of a focused fragment library facilitating exploration of chemical space**.

Published in:

Molecular Informatics, 2024, v. 43, n. 3, p. 1, doi. 10.1002/minf.202300256

By:

Han, Weijie;
Xu, Xiaohe;
Fan, Qing;
Yan, Yingchao;
Zhang, YanMin;
Chen, Yadong;
Liu, Haichun

Publication type:

Article

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

Published in:

Molecular Informatics, 2023, v. 42, n. 3, p. 1, doi. 10.1002/minf.202200135

By:

Rayka, Milad;
Firouzi, Rohoullah

Publication type:

Article

Data Mining Meets Machine Learning: A Novel ANN‐based Multi‐body Interaction Docking Scoring Function (MBI‐score) Based on Utilizing Frequent Geometric and Chemical Patterns of Interfacial Atoms in Native Protein‐ligand Complexes.

Published in:

Molecular Informatics, 2022, v. 41, n. 8, p. 1, doi. 10.1002/minf.202100248

By:

Khashan, Raed;
Tropsha, Alexander;
Zheng, Weifan

Publication type:

Article

Dynamic‐shared Pharmacophore Approach as Tool to Design New Allosteric PRC2 Inhibitors, Targeting EED Binding Pocket.

Published in:

Molecular Informatics, 2021, v. 40, n. 2, p. 1, doi. 10.1002/minf.202000148

By:

Lombino, Jessica;
Gulotta, Maria Rita;
De Simone, Giada;
Mekni, Nedra;
De Rosa, Maria;
Carbone, Daniela;
Parrino, Barbara;
Cascioferro, Stella Maria;
Diana, Patrizia;
Padova, Alessandro;
Perricone, Ugo

Publication type:

Article

Applications of the Pharmacophore Concept in Natural Product inspired Drug Design.

Published in:

Molecular Informatics, 2020, v. 39, n. 11, p. 1, doi. 10.1002/minf.202000059

By:

Seidel, Thomas;
Wieder, Oliver;
Garon, Arthur;
Langer, Thierry

Publication type:

Article

Dual Targeting of DNA Damage Response Proteins Implicated in Cancer Radioresistance.

Published in:

Genes, 2023, v. 14, n. 12, p. 2227, doi. 10.3390/genes14122227

By:

Vasilopoulos, Spyridon N.;
Güner, Hüseyin;
Uça Apaydın, Merve;
Pavlopoulou, Athanasia;
Georgakilas, Alexandros G.

Publication type:

Article

Drug Target Interaction Prediction Using Machine Learning Techniques - A Review.

Published in:

International Journal of Interactive Multimedia & Artificial Intelligence, 2024, v. 8, n. 6, p. 86, doi. 10.9781/ijimai.2022.11.002

By:

Suruliandi, A.;
Idhaya, T.;
Raja, S. P.

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

Multiple target drug cocktail design for attacking the core network markers of four cancers using ligand-based and structure-based virtual screening methods.

Published in:

BMC Medical Genomics, 2015, v. 8, p. 1, doi. 10.1186/1755-8794-8-S4-S4

By:

Yung-Hao Wong;
Chih-Lung Lin;
Ting-Shou Chen;
Chien-An Chen;
Pei-Shin Jiang;
Yi-Hua Lai;
Lichieh Julie Chu;
Cheng-Wei Li;
Chen, Jeremy J. W.;
Bor-Sen Chen

Publication type:

Article

Adaptive methods help drug sponsors find best treatment dose.

Published in:

Nature Medicine, 2014, v. 20, n. 4, p. 321, doi. 10.1038/nm0414-321

By:

Dolgin, Elie

Publication type:

Article

Structural and molecular insights from dual inhibitors of EGFR and VEGFR2 as a strategy to improve the efficacy of cancer therapy.

Published in:

Chemical Biology & Drug Design, 2024, v. 103, n. 5, p. 1, doi. 10.1111/cbdd.14534

By:

Budipramana, Krisyanti;
Sangande, Frangky

Publication type:

Article

Graph and Multi-Level Sequence Fusion Learning for Predicting the Molecular Activity of BACE-1 Inhibitors.

Published in:

International Journal of Molecular Sciences, 2025, v. 26, n. 4, p. 1681, doi. 10.3390/ijms26041681

By:

Zheng, Shaohua;
Zhang, Changwang;
Chen, Youjia;
Chen, Meimei

Publication type:

Article

AnnapuRNA: A scoring function for predicting RNA-small molecule binding poses.

Published in:

PLoS Computational Biology, 2021, v. 17, n. 2, p. 1, doi. 10.1371/journal.pcbi.1008309

By:

Stefaniak, Filip;
Bujnicki, Janusz M.

Publication type:

Article

Discovery of an SphK1 inhibitor: A hybrid approach involving a receptor–ligand-complex-based pharmacophore and docking-based virtual screening.

Published in:

Journal of Chemical Research, 2022, v. 46, n. 2, p. 1, doi. 10.1177/17475198221089222

By:

Ding, Tiandi;
Chen, HaiJiao;
Li, Yan;
Li, Ying;
Zhi, Ying;
Qu, Zhiqiang;
Sun, Qiang;
Yao, Qingqiang;
Liu, Bo

Publication type:

Article

L-ascorbyl 6-palmitate as lead compound targeting SphK1: an in silico and in vitro investigation.

Published in:

Journal of Chemical Research, 2021, v. 45, p. 781, doi. 10.1177/17475198211001819

By:

Chen, HaiJiao;
Yang, Xinmei;
Sun, Peng;
Zhi, Ying;
Yao, Qingqiang;
Liu, Bo

Publication type:

Article

Design, in silico Evaluation, and Determination of Antitumor Activity of Potential Inhibitors Against Protein Kinases: Application to BCR-ABL Tyrosine Kinase.

Published in:

Biochemistry (00062979), 2024, v. 89, n. 6, p. 1094, doi. 10.1134/S0006297924060099

By:

Koroleva, Elena V.;
Ermolinskaya, Anastasiya L.;
Ignatovich, Zhanna V.;
Kornoushenko, Yury V.;
Panibrat, Alesia V.;
Potkin, Vladimir I.;
Andrianov, Alexander M.

Publication type:

Article

Synthesis, Characterization, Molecular Docking, and Preliminary Antimicrobial Evaluation of Thiazolidinone Derivatives.

Published in:

Palestinian Medical & Pharmaceutical Journal, 2024, v. 9, n. 2, p. 181, doi. 10.59049/2790-0231.1152

By:

Hussein, Sarmad Saadi;
Ali, Karima Fadhil;
Al-Saady, Fouad Abdulameer

Publication type:

Article

LRRK2 rare-variant per-domain genetic burden in Parkinson's Disease: association confined to the kinase domain.

Published in:

NPJ Parkinson's Disease, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41531-025-00934-z

By:

Parlar, Sitki Cem;
Senkevich, Konstantin;
Yu, Eric;
Ruskey, Jennifer A.;
Ahmad, Jamil;
Asayesh, Farnaz;
Spiegelman, Dan;
Waters, Cheryl;
Monchi, Oury;
Dauvilliers, Yves;
Dupré, Nicolas;
Greenbaum, Lior;
Hassin-Baer, Sharon;
Miliukhina, Irina;
Timofeeva, Alla;
Emelyanov, Anton;
Pchelina, Sofya;
Alcalay, Roy N.;
Fon, Edward A.;
Trempe, Jean-François

Publication type:

Article

Computer-Aided Drug Design and Synthesis of Rhenium Clotrimazole Antimicrobial Agents.

Published in:

Antibiotics (2079-6382), 2023, v. 12, n. 3, p. 619, doi. 10.3390/antibiotics12030619

By:

Cortat, Youri;
Nedyalkova, Miroslava;
Schindler, Kevin;
Kadakia, Parth;
Demirci, Gozde;
Nasiri Sovari, Sara;
Crochet, Aurelien;
Salentinig, Stefan;
Lattuada, Marco;
Steiner, Olimpia Mamula;
Zobi, Fabio

Publication type:

Article

Artificial Intelligence and Antibiotic Discovery.

Published in:

Antibiotics (2079-6382), 2021, v. 10, n. 11, p. 1376, doi. 10.3390/antibiotics10111376

By:

David, Liliana;
Brata, Anca Monica;
Mogosan, Cristina;
Pop, Cristina;
Czako, Zoltan;
Muresan, Lucian;
Ismaiel, Abdulrahman;
Dumitrascu, Dinu Iuliu;
Leucuta, Daniel Corneliu;
Stanculete, Mihaela Fadygas;
Iaru, Irina;
Popa, Stefan Lucian

Publication type:

Article

Unlocking ADAMTS-5: In Silico insights into TMJ proteomics and docking dynamics.

Published in:

Journal of Orthodontic Science, 2025, v. 14, n. 3, p. 1, doi. 10.4103/jos.jos_89_24

By:

Divakar, Anjusha;
Kandasamy, Nagachandran;
Varghese, Remmiya Mary;
Jeyachandran, Sivakamavalli;
Thomas, Lincy Rachel

Publication type:

Article

Integrated computer-aided drug design and biophysical simulation approaches to determine natural anti-bacterial compounds for Acinetobacter baumannii.

Published in:

Scientific Reports, 2022, v. 12, n. 1, p. 1, doi. 10.1038/s41598-022-10364-z

By:

Almihyawi, Raed A. H.;
Naman, Ziad Tareq;
Al-Hasani, Halah M. H.;
Muhseen, Ziyad Tariq;
Zhang, Sitong;
Chen, Guang

Publication type:

Article

Targeting Leishmania infantum Mannosyl-oligosaccharide glucosidase with natural products: potential pH-dependent inhibition explored through computer-aided drug design.

Published in:

Frontiers in Pharmacology, 2024, p. 1, doi. 10.3389/fphar.2024.1403203

By:

Daniel Goyzueta-Mamani, Luis;
Luz Barazorda-Ccahuana, Haruna;
Antonio Candia-Puma, Mayron;
Sobreira Galdino, Alexsandro;
Andrez Machado-de-Avila, Ricardo;
Cordeiro Giunchetti, Rodolfo;
Medina-Franco, José L.;
Florin-Christensen, Mónica;
Ferraz Coelho, Eduardo Antonio;
Angel Chávez-Fumagalli, Miguel

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

Editorial: Antioxidants and inflammatory immunerelated diseases.

Published in:

Frontiers in Immunology, 2024, p. 1, doi. 10.3389/fimmu.2024.1476887

By:

Pengfei Xu;
Zunnan Huang;
Yanyong Xu;
Huanxiang Liu;
Yuyu Liu;
Ling Wang

Publication type:

Article

Molecular Similarity Based on Functional Groups: Subtree Kernels for Virtual Screening in Drug Discovery.

Published in:

International Journal of Advanced Research in Computer Science, 2012, v. 3, n. 3, p. 371

By:

Preeja, M. P.;
Soman, K. P.

Publication type:

Article

Unraveling Potential Glyoxalase-I Inhibitors Utilizing Structure-Based Drug Design Techniques.

Published in:

Advances & Applications in Bioinformatics & Chemistry, 2024, v. 17, p. 21, doi. 10.2147/AABC.S441074

By:

Fetian, Mohammad H;
Al-Balas, Qosay A

Publication type:

Article

Facing Antitubercular Resistance: Identification of Potential Direct Inhibitors Targeting InhA Enzyme and Generation of 3D-pharmacophore Model by in silico Approach.

Published in:

Advances & Applications in Bioinformatics & Chemistry, 2023, v. 16, p. 49, doi. 10.2147/AABC.S394535

By:

EL Haddoumi, Ghyzlane;
Mansouri, Mariam;
Bendani, Houda;
Bouricha, El Mehdi;
Kandoussi, Ilham;
Belyamani, Lahcen;
Ibrahimi, Azeddine

Publication type:

Article

Binding Analysis Using Accelerated Molecular Dynamics Simulations and Future Perspectives.

Published in:

Advances & Applications in Bioinformatics & Chemistry, 2022, v. 15, p. 1, doi. 10.2147/AABC.S247950

By:

Pawnikar, Shristi;
Bhattarai, Apurba;
Wang, Jinan;
Miao, Yinglong

Publication type:

Article

Molecular docking as a popular tool in drug design, an in silico travel.

Published in:

Advances & Applications in Bioinformatics & Chemistry, 2016, v. 9, p. 1, doi. 10.2147/aabc.s105289

By:

de Ruyck, Jerome;
Brysbaert, Guillaume;
Blossey, Ralf;
Lensink, Marc F.

Publication type:

Article