Works matching DE "COMPUTER-assisted drug design"

Results: 491

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

Identification of benzamide inhibitors of histone deacetylase 1 from Babesia and Theileria species via high-throughput virtual screening and molecular dynamics simulations.

Published in:

Parasitology Research, 2021, v. 120, n. 6, p. 2175, doi. 10.1007/s00436-021-07158-z

By:

Gurboga, Merve;
Kugu, Gizem;
Kamberaj, Hiqmet;
Mutlu, Ozal

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

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

Computational Approaches: Drug Discovery and Design in Medicinal Chemistry and Bioinformatics.

Published in:

Molecules, 2021, v. 26, n. 24, p. 7500, doi. 10.3390/molecules26247500

By:

Tutone, Marco;
Almerico, Anna Maria

Publication type:

Article

Finding the First Potential Inhibitors of Shikimate Kinase from Methicillin Resistant Staphylococcus aureus through Computer-Assisted Drug Design.

Published in:

Molecules, 2021, v. 26, n. 21, p. 6736, doi. 10.3390/molecules26216736

By:

Rios-Soto, Lluvia;
Téllez-Valencia, Alfredo;
Sierra-Campos, Erick;
Valdez-Solana, Mónica;
Cisneros-Martínez, Jorge;
Gómez Palacio-Gastélum, Marcelo;
Castillo-Villanueva, Adriana;
Avitia-Domínguez, Claudia

Publication type:

Article

A Multidisciplinary Approach to Coronavirus Disease (COVID-19).

Published in:

Molecules, 2021, v. 26, n. 12, p. 3526, doi. 10.3390/molecules26123526

By:

Gediz Erturk, Aliye;
Sahin, Arzu;
Bati Ay, Ebru;
Pelit, Emel;
Bagdatli, Emine;
Kulu, Irem;
Gul, Melek;
Mesci, Seda;
Eryilmaz, Serpil;
Oba Ilter, Sirin;
Yildirim, Tuba

Publication type:

Article

Recent Developments in New Therapeutic Agents against Alzheimer and Parkinson Diseases: In-Silico Approaches.

Published in:

Molecules, 2021, v. 26, n. 8, p. 2193, doi. 10.3390/molecules26082193

By:

Cruz-Vicente, Pedro;
Passarinha, Luís A.;
Silvestre, Samuel;
Gallardo, Eugenia

Publication type:

Article

Deciphering the Interactions of Bioactive Compounds in Selected Traditional Medicinal Plants against Alzheimer's Diseases via Pharmacophore Modeling, Auto-QSAR, and Molecular Docking Approaches.

Published in:

Molecules, 2021, v. 26, n. 7, p. 1996, doi. 10.3390/molecules26071996

By:

Ojo, Oluwafemi Adeleke;
Ojo, Adebola Busola;
Okolie, Charles;
Nwakama, Mary-Ann Chinyere;
Iyobhebhe, Matthew;
Evbuomwan, Ikponmwosa Owen;
Nwonuma, Charles Obiora;
Maimako, Rotdelmwa Filibus;
Adegboyega, Abayomi Emmanuel;
Taiwo, Odunayo Anthonia;
Alsharif, Khalaf F.;
Batiha, Gaber El-Saber;
Altomare, Cosimo Damiano

Publication type:

Article

High Throughput Virtual Screening to Discover Inhibitors of the Main Protease of the Coronavirus SARS-CoV-2.

Published in:

Molecules, 2020, v. 25, n. 14, p. 3193, doi. 10.3390/molecules25143193

By:

Olubiyi, Olujide O.;
Olagunju, Maryam;
Keutmann, Monika;
Loschwitz, Jennifer;
Strodel, Birgit

Publication type:

Article

Identification of Human Leukotriene A4 Hydrolase Inhibitors Using Structure-Based Pharmacophore Modeling and Molecular Docking.

Published in:

Molecules, 2020, v. 25, n. 12, p. 2871, doi. 10.3390/molecules25122871

By:

Audat, Suaad A.;
Al-Shar'i, Nizar A.;
Al-Oudat, Buthina A.;
Bryant-Friedrich, Amanda;
Bedi, Mel F.;
Zayed, Aref L.;
Al-Balas, Qosay A.

Publication type:

Article

Virtual Screening and the In Vitro Assessment of the Antileishmanial Activity of Lignans.

Published in:

Molecules, 2020, v. 25, n. 10, p. 2281, doi. 10.3390/molecules25102281

By:

dos Santos Maia, Mayara;
Raimundo e Silva, Joanda Paolla;
de Lima Nunes, Thaís Amanda;
Saraiva de Sousa, Julyanne Maria;
Soares Rodrigues, Gabriela Cristina;
Messias Monteiro, Alex France;
Fechine Tavares, Josean;
da Franca Rodrigues, Klinger Antonio;
B. Mendonça-Junior, Francisco Jaime;
Scotti, Luciana;
Scotti, Marcus Tullius

Publication type:

Article

Application of MM-PBSA Methods in Virtual Screening.

Published in:

Molecules, 2020, v. 25, n. 8, p. 1971, doi. 10.3390/molecules25081971

By:

Poli, Giulio;
Granchi, Carlotta;
Rizzolio, Flavio;
Tuccinardi, Tiziano;
Costa, Giosuè

Publication type:

Article

How Computational Chemistry and Drug Delivery Techniques Can Support the Development of New Anticancer Drugs.

Published in:

Molecules, 2020, v. 25, n. 7, p. 1756, doi. 10.3390/molecules25071756

By:

Garofalo, Mariangela;
Grazioso, Giovanni;
Cavalli, Andrea;
Sgrignani, Jacopo

Publication type:

Article

Multi-Armed 1,2,3-Selenadiazole and 1,2,3-Thiadiazole Benzene Derivatives as Novel Glyoxalase-I Inhibitors.

Published in:

Molecules, 2019, v. 24, n. 18, p. 3210, doi. 10.3390/molecules24183210

By:

Al-Balas, Qosay A.;
Al-Smadi, Mousa L.;
Hassan, Mohammad A.;
Al Jabal, Ghazi A.;
Almaaytah, Ammar M.;
Alzoubi, Karem H.;
Sekeroglu, Nazim

Publication type:

Article

Computational Approaches for Drug Discovery.

Published in:

2019

By:

Brogi, Simone

Publication type:

Editorial

Fragment-Based Lead Generation of 5-Phenyl-1H-pyrazole-3-carboxamide Derivatives as Leads for Potent Factor Xia Inhibitors.

Published in:

Molecules, 2018, v. 23, n. 8, p. 2002, doi. 10.3390/molecules23082002

By:

Reynisson, Johannes;
Xu, Yongnan;
Wei, Qunchao;
Zheng, Zhichao;
Zhang, Shijun;
Zheng, Xuemin;
Meng, Fancui;
Yuan, Jing;
Huang, Changjiang

Publication type:

Article

Substructural Connectivity Fingerprint and Extreme Entropy Machines—A New Method of Compound Representation and Analysis.

Published in:

Molecules, 2018, v. 23, n. 6, p. 1242, doi. 10.3390/molecules23061242

By:

Rataj, Krzysztof;
Czarnecki, Wojciech;
Podlewska, Sabina;
Pocha, Agnieszka;
Bojarski, Andrzej J.

Publication type:

Article

Charting a Path to Success in Virtual Screening.

Published in:

Molecules, 2015, v. 20, n. 10, p. 18732, doi. 10.3390/molecules201018732

By:

Forli, Stefano

Publication type:

Article

Integrated Computational Tools for Identification of CCR5 Antagonists as Potential HIV-1 Entry Inhibitors: Homology Modeling, Virtual Screening, Molecular Dynamics Simulations and 3D QSAR Analysis.

Published in:

Molecules, 2014, v. 19, n. 4, p. 5243, doi. 10.3390/molecules19045243

By:

Moonsamy, Suri;
Dash, Radha Charan;
Soliman, Mahmoud E. S.

Publication type:

Article

pCADD: SNV prioritisation in Sus scrofa.

Published in:

Genetics Selection Evolution, 2020, v. 52, n. 1, p. 1, doi. 10.1186/s12711-020-0528-9

By:

Groß, Christian;
Derks, Martijn;
Megens, Hendrik-Jan;
Bosse, Mirte;
Groenen, Martien A. M.;
Reinders, Marcel;
de Ridder, Dick

Publication type:

Article

Recognition of small molecule–RNA binding sites using RNA sequence and structure.

Published in:

Bioinformatics, 2021, v. 37, n. 1, p. 36, doi. 10.1093/bioinformatics/btaa1092

By:

Su, Hong;
Peng, Zhenling;
Yang, Jianyi

Publication type:

Article

Learning with multiple pairwise kernels for drug bioactivity prediction.

Published in:

Bioinformatics, 2018, v. 34, n. 13, p. i509, doi. 10.1093/bioinformatics/bty277

By:

Cichonska, Anna;
Pahikkala, Tapio;
Szedmak, Sandor;
Julkunen, Heli;
Airola, Antti;
Heinonen, Markus;
Aittokallio, Tero;
Rousu, Juho

Publication type:

Article

Modeling polypharmacy side effects with graph convolutional networks.

Published in:

Bioinformatics, 2018, v. 34, n. 13, p. i457, doi. 10.1093/bioinformatics/bty294

By:

Zitnik, Marinka;
Agrawal, Monica;
Leskovec, Jure

Publication type:

Article

Improving genomics-based predictions for precision medicine through active elicitation of expert knowledge.

Published in:

Bioinformatics, 2018, v. 34, n. 13, p. i395, doi. 10.1093/bioinformatics/bty257

By:

Sundin, Iiris;
Peltola, Tomi;
Micallef, Luana;
Afrabandpey, Homayun;
Soare, Marta;
Majumder, Muntasir Mamun;
Daee, Pedram;
He, Chen;
Serim, Baris;
Havulinna, Aki

Publication type:

Article

AmpUMI: design and analysis of unique molecular identifiers for deep amplicon sequencing.

Published in:

Bioinformatics, 2018, v. 34, n. 13, p. i202, doi. 10.1093/bioinformatics/bty264

By:

Clement, Kendell;
Farouni, Rick;
Bauer, Daniel E;
Pinello, Luca

Publication type:

Article

A unifying framework for joint trait analysis under a non-infinitesimal model.

Published in:

Bioinformatics, 2018, v. 34, n. 13, p. i195, doi. 10.1093/bioinformatics/bty254

By:

Johnson, Ruth;
Shi, Huwenbo;
Pasaniuc, Bogdan;
Sankararaman, Sriram

Publication type:

Article

A scalable estimator of SNP heritability for biobank-scale data.

Published in:

Bioinformatics, 2018, v. 34, n. 13, p. i187, doi. 10.1093/bioinformatics/bty253

By:

Wu, Yue;
Sankararaman, Sriram

Publication type:

Article

Personalized regression enables sample-specific pan-cancer analysis.

Published in:

Bioinformatics, 2018, v. 34, n. 13, p. i178, doi. 10.1093/bioinformatics/bty250

By:

Lengerich, Benjamin J;
Aragam, Bryon;
Xing, Eric P

Publication type:

Article

Viral quasispecies reconstruction via tensor factorization with successive read removal.

Published in:

Bioinformatics, 2018, v. 34, n. 13, p. i23, doi. 10.1093/bioinformatics/bty291

By:

Ahn, Soyeon;
Ke, Ziqi;
Vikalo, Haris

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

Convolutional-Neural-Network Assisted Segmentation and SVM Classification of Brain Tumor in Clinical MRI Slices.

Published in:

Information Technology & Control, 2021, v. 50, n. 2, p. 342, doi. 10.5755/j01.itc.50.2.28087

By:

Rajinikanth, Venkatesan;
Kadry, Seifedine;
Yunyoung Nam

Publication type:

Article

Pharmaceutical Innovation Through Computational Drug Design: A Comprehensive Exploration.

Published in:

Makara Journal of Science, 2025, v. 29, n. 2, p. 216, doi. 10.7454/mss.v29i2.2629

By:

Chandramouli, Manasa;
Surendra, Madhusudhan Heggadadevanakote

Publication type:

Article

Taxifolin as a Metallo-β-Lactamase Inhibitor in Combination with Augmentin against Verona Imipenemase 2 Expressing Pseudomonas aeruginosa.

Published in:

Microorganisms, 2023, v. 11, n. 11, p. 2653, doi. 10.3390/microorganisms11112653

By:

Benin, Bogdan M.;
Hillyer, Trae;
Crugnale, Aylin S.;
Fulk, Andrew;
Thomas, Caitlyn A.;
Crowder, Michael W.;
Smith, Matthew A.;
Shin, Woo Shik

Publication type:

Article

Apteranthes tuberculata's Antidiabetic Potential: Exploring Phytochemicals, Screening Antioxidant Activity, and Validating DPP‐4 Inhibition Using In Vitro and In Silico Approaches.

Published in:

Food Science & Nutrition, 2025, v. 13, n. 7, p. 1, doi. 10.1002/fsn3.70494

By:

Khan, Ilham;
Bibi, Shabana;
Shehzad, Junaid;
Riaz, Zarqa;
Khan, Muhammad Saad;
Ghorbanpour, Mansour;
Hasan, Murtaza;
Mustafa, Ghazala

Publication type:

Article

Artificial intelligence accelerates the identification of nature-derived potent LOXL2 inhibitors.

Published in:

Scientific Reports, 2025, v. 15, n. 1, p. 1, doi. 10.1038/s41598-025-95530-9

By:

Jia, Xiaowei;
Liu, Meng;
Tang, Yushi;
Meng, Jingyan;
Fang, Ruolin;
Wang, Xiting;
Li, Cheng

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

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

Computer-aided drug design to generate a unique antibiotic family.

Published in:

Nature Communications, 2024, v. 15, n. 1, p. 1, doi. 10.1038/s41467-024-52797-2

By:

Barden, Christopher J.;
Wu, Fan;
Fernandez-Murray, J. Pedro;
Lu, Erhu;
Sun, Shengguo;
Taylor, Marcia M.;
Rushton, Annette L.;
Williams, Jason;
Tavasoli, Mahtab;
Meek, Autumn;
Reddy, Alla Siva;
Doyle, Lisa M.;
Sagamanova, Irina;
Sivamuthuraman, Kovilpitchai;
Boudreau, Robert T. M.;
Byers, David M.;
Weaver, Donald F.;
McMaster, Christopher R.

Publication type:

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

Active Search for Computer‐aided Drug Design.

Published in:

Molecular Informatics, 2018, v. 37, n. 1/2, p. 1, doi. 10.1002/minf.201700130

By:

Oglic, Dino;
Oatley, Steven A.;
Macdonald, Simon J. F.;
Mcinally, Thomas;
Garnett, Roman;
Hirst, Jonathan D.;
Gärtner, Thomas

Publication type:

Article

Analyzing Promiscuity at the Level of Active Compounds and Targets.

Published in:

Molecular Informatics, 2016, v. 35, n. 11/12, p. 583, doi. 10.1002/minf.201600030

By:

Bajorath, Jürgen

Publication type:

Article

Empirical Scoring Functions for Affinity Prediction of Protein-ligand Complexes.

Published in:

Molecular Informatics, 2016, v. 35, n. 11/12, p. 541, doi. 10.1002/minf.201600048

By:

Pason, Lukas P.;
Sotriffer, Christoph A.

Publication type:

Article

Computational Approaches to the Chemical Equilibrium Constant in Protein-ligand Binding.

Published in:

Molecular Informatics, 2016, v. 35, n. 11/12, p. 555, doi. 10.1002/minf.201600052

By:

Montalvo‐Acosta, Joel José;
Cecchini, Marco

Publication type:

Article

A Simple and Resource-efficient Setup for the Computer-aided Drug Design Laboratory.

Published in:

Molecular Informatics, 2016, v. 35, n. 10, p. 489, doi. 10.1002/minf.201600025

By:

Moretti, Loris;
Sartori, Luca

Publication type:

Article