Works about COMPUTER-assisted drug design

Results: 486

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

In-silico 3D molecular editing through physics-informed and preference-aligned generative foundation models.

Published in:

Nature Communications, 2025, v. 16, n. 1, p. 1, doi. 10.1038/s41467-025-61323-x

By:

Lin, Xiaohan;
Xia, Yijie;
Li, Yanheng;
Huang, Yu-Peng;
Liu, Shuo;
Zhang, Jun;
Gao, Yi Qin

Publication type:

Article

Evaluation of Emetogenic Mechanisms of Antineoplastic Drugs on 5-HT3A Receptor Using a Structure-Based Computational Approach.

Published in:

Journal of Clinical Practice & Research, 2025, v. 47, n. 3, p. 262, doi. 10.14744/cpr.2025.49099

By:

Çalışkaner, Zihni Onur

Publication type:

Article

Anisotropic concurrent coupled atomistic and discrete dislocation for partial dislocations in FCC materials.

Published in:

Applied Mathematics & Mechanics, 2025, v. 46, n. 7, p. 1365, doi. 10.1007/s10483-025-3275-6

By:

Forghani, S.;
Khaji, N.

Publication type:

Article

Discovery of Novel Inhibitors of Aspergillus fumigatus DHODH via Virtual Screening, MD Simulation, and In Vitro Activity Assay.

Published in:

Molecules, 2025, v. 30, n. 12, p. 2607, doi. 10.3390/molecules30122607

By:

Li, Kaige;
Xia, Wei;
Zhang, John Z. H.

Publication type:

Article

Implementing novel expert systems in the design of personalized paediatric pyridoxine hydrochloride orodispersible tablets.

Published in:

Journal of Research in Pharmacy, 2024, v. 28, n. 5, p. 1704, doi. 10.29228/jrp.845

By:

SALIM, Ilyasu;
KHALID, Garba Mohammed;
WADA, Abubakar Sadiq;
DANLADI, Suleiman;
KURFI, Fatima Shuaibu;
GWARZO, Mahmud Sani

Publication type:

Article

DISCOVERY OF NOVEL HCV NS5B POLYMERASE INHIBITORS BY IN SILICO APPROACHES.

Published in:

Journal of Research in Pharmacy, 2023, v. 27, p. 13, doi. 10.29228/jrp.456

By:

MAYACK, Berin KARAMAN

Publication type:

Article

A facile in silico drug design strategy based on reference listed drugs and computational modeling of novel anticancer therapeutics.

Published in:

Journal of Research in Pharmacy, 2019, v. 23, n. 6, p. 1067, doi. 10.35333/jrp.2019.71

By:

MORE, Ghansham;
THOMAS, Asha;
CHITLANGE, Sohan;
NANDA, Rabindra;
DAMALE, Manoj

Publication type:

Article

Computer-aided drug design.

Published in:

BMC Chemistry, 2023, v. 17, n. 1, p. 1, doi. 10.1186/s13065-023-00939-w

By:

Ece, Abdulilah

Publication type:

Article

Developing novel Lin28 inhibitors by computer aided drug design.

Published in:

Cell Death Discovery, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41420-024-02281-z

By:

Matias-Barrios, Victor M.;
Radaeva, Mariia;
Rosellinny, Graciella;
Jia, Qiongqiong;
Xie, Ning;
Villanueva, Monica;
Ibrahim, Hanadi;
Smith, Jason;
Gleave, Martin;
Lallous, Nada;
Straus, Suzana K.;
Cherkasov, Artem;
Dong, Xuesen

Publication type:

Article

Identification and Dynamics Understanding of Novel Inhibitors of Peptidase Domain of Collagenase G from Clostridium histolyticum.

Published in:

Computation, 2024, v. 12, n. 8, p. 153, doi. 10.3390/computation12080153

By:

Anjum, Farah;
Hazazi, Ali;
Alsaeedi, Fouzeyyah Ali;
Bakhuraysah, Maha;
Shafie, Alaa;
Alshehri, Norah Ali;
Hawsawi, Nahed;
Ashour, Amal Adnan;
Banjer, Hamsa Jameel;
Alharthi, Afaf;
Niaz, Maryam Ishrat

Publication type:

Article

EDITORIAL.

Published in:

Quaternary Australasia, 2024, v. 41, n. 1, p. 4

By:

Linnenlucke, Lauren;
Rehn, Emma;
Mackenzie, Lydia

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

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

Insight into molecular and mutational scrutiny of epilepsy associated gene Gabrg2 leading to novel computer-aided drug designing.

Published in:

Scientific Reports, 2025, v. 15, n. 1, p. 1, doi. 10.1038/s41598-025-91505-y

By:

Naveed, Muhammad;
Hanif, Nimra;
Aziz, Tariq;
Waseem, Muhammad;
Alharbi, Metab;
Alshammari, Abdulrahman;
Alasmari, Abdullah F.

Publication type:

Article

COMPUTER-AIDED DESIGN OF CHALCONE DERIVATIVES AS LEAD COMPOUNDS TARGETING ACETYLCHOLINESTERASE.

Published in:

Indonesian Journal of Pharmacy / Majalah Farmasi Indonesia, 2017, v. 28, n. 2, p. 100, doi. 10.14499/indonesianjpharm28iss2pp100

By:

Octa Riswanto, Florentinus Dika;
Hariono, Maywan;
Yuliani, Sri Hartati;
Istyastono, Enade Perdana

Publication type:

Article

Macrophage polarization in disease therapy: insights from astragaloside IV and cycloastragenol.

Published in:

Frontiers in Pharmacology, 2025, p. 1, doi. 10.3389/fphar.2025.1598022

By:

Xiong, Bei-Bei;
Zhuo, Yu-Mei;
Wang, Huan;
Zheng, Qiao-Ling;
Tang, Feng;
Huang, Qun;
Yao, Man

Publication type:

Article

New strategies to enhance the efficiency and precision of drug discovery.

Published in:

Frontiers in Pharmacology, 2025, p. 1, doi. 10.3389/fphar.2025.1550158

By:

An, Qi;
Huang, Liang;
Wang, Chuan;
Wang, Dongmei;
Tu, Yalan

Publication type:

Article

Editorial: What does experimental pharmacology and drug discovery look like in 2035?

Published in:

Frontiers in Pharmacology, 2024, p. 1, doi. 10.3389/fphar.2024.1504817

By:

Fabbrini, Maria Serena;
Vago, Riccardo

Publication type:

Article

Decoys Selection in Benchmarking Datasets: Overview and Perspectives.

Published in:

Frontiers in Pharmacology, 2018, p. 1, doi. 10.3389/fphar.2018.00011

By:

Réau, Manon;
Langenfeld, Florent;
Zagury, Jean-François;
Lagarde, Nathalie;
Montes, Matthieu

Publication type:

Article

Assessing the performance of the g_mmpbsa tools to simulate the inhibition of oseltamivir to influenza virus neuraminidase by molecular mechanics Poisson–Boltzmann surface area methods.

Published in:

Journal of the Chinese Chemical Society, 2020, v. 67, n. 1, p. 46, doi. 10.1002/jccs.201900148

By:

Ren, Jiayi;
Yuan, Xiaohui;
Li, Junqi;
Lin, Shujian;
Yang, Bing;
Chen, Chun;
Zhao, Jian;
Zheng, Weihong;
Liao, Huaxin;
Yang, Zhiwei;
Qu, Zhangyi

Publication type:

Article

Amelioration of high-fat diet (HFD) + CCl4 induced NASH/NAFLD in CF-1 mice by activation of SIRT-1 using cinnamoyl sulfonamide hydroxamate derivatives: in-silico molecular modelling and in-vivo prediction.

Published in:

3 Biotech, 2022, v. 12, n. 7, p. 1, doi. 10.1007/s13205-022-03192-5

By:

Sodum, Nalini;
Rao, Vanishree;
Cheruku, Sri Pragnya;
Kumar, Gautam;
Sankhe, Runali;
Kishore, Anoop;
Kumar, Nitesh;
Rao, C. Mallikarjuna

Publication type:

Article

Amelioration of high-fat diet (HFD) + CCl4 induced NASH/NAFLD in CF-1 mice by activation of SIRT-1 using cinnamoyl sulfonamide hydroxamate derivatives: in-silico molecular modelling and in-vivo prediction.

Published in:

3 Biotech, 2022, v. 12, n. 7, p. 1, doi. 10.1007/s13205-022-03192-5

By:

Sodum, Nalini;
Rao, Vanishree;
Cheruku, Sri Pragnya;
Kumar, Gautam;
Sankhe, Runali;
Kishore, Anoop;
Kumar, Nitesh;
Rao, C. Mallikarjuna

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

Aberrant gene expression prediction across human tissues.

Published in:

Nature Communications, 2025, v. 16, n. 1, p. 1, doi. 10.1038/s41467-025-58210-w

By:

Hölzlwimmer, Florian R.;
Lindner, Jonas;
Tsitsiridis, Georgios;
Wagner, Nils;
Casale, Francesco Paolo;
Yépez, Vicente A.;
Gagneur, Julien

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

Use of Integrated Computational Approaches in the Search for New Therapeutic Agents.

Published in:

Molecular Informatics, 2016, v. 35, n. 8/9, p. 309, doi. 10.1002/minf.201501028

By:

Persico, Marco;
Di Dato, Antonio;
Orteca, Nausicaa;
Cimino, Paola;
Novellino, Ettore;
Fattorusso, Caterina

Publication type:

Article

Software Infrastructure for Computer-aided Drug Discovery and Development, a Practical Example with Guidelines.

Published in:

Molecular Informatics, 2016, v. 35, n. 8/9, p. 382, doi. 10.1002/minf.201501037

By:

Moretti, Loris;
Sartori, Luca

Publication type:

Article

Ring-System-Based Exhaustive Structure Generation for Inverse-QSPR/QSAR.

Published in:

Molecular Informatics, 2014, v. 33, n. 11/12, p. 764, doi. 10.1002/minf.201400072

By:

Miyao, Tomoyuki;
Kaneko, Hiromasa;
Funatsu, Kimito

Publication type:

Article

Application of EMBM to Structure-Based Design of Warheads for Protease Inhibitors.

Published in:

Molecular Informatics, 2014, v. 33, n. 1, p. 36, doi. 10.1002/minf.201300099

By:

Traube, Tamar;
Shokhen, Michael;
Albeck, Amnon

Publication type:

Article

A novel non-selective atypical PKC agonist could protect neuronal cell line from Aβ-oligomer induced toxicity by suppressing Aβ generation.

Published in:

Molecular Medicine Reports, 2022, v. 25, n. 5, p. N.PAG, doi. 10.3892/mmr.2022.12669

By:

Zou, Dongmei;
Li, Qian;
Pan, Wenyang;
Chen, Peng;
Sun, Miao;
Bao, Xiaofeng

Publication type:

Article

Targeting the Human Influenza a Virus: The Methods, Limitations, and Pitfalls of Virtual Screening for Drug-like Candidates Including Scaffold Hopping and Compound Profiling.

Published in:

Viruses (1999-4915), 2023, v. 15, n. 5, p. 1056, doi. 10.3390/v15051056

By:

Scior, Thomas;
Cuanalo-Contreras, Karina;
Islas, Angel A.;
Martinez-Laguna, Ygnacio

Publication type:

Article

A practical Java tool for small-molecule compound appraisal.

Published in:

Journal of Cheminformatics, 2015, v. 7, n. 1, p. 1, doi. 10.1186/s13321-015-0079-1

By:

Amani, Parisa;
Sneyd, Todd;
Preston, Sarah;
Young, Neil D.;
Mason, Lyndel;
Bailey, Ulla-Maja;
Baell, Jonathan;
Camp, David;
Gasser, Robin B.;
Gorse, Alain-Dominique;
Taylor, Paul;
Hofmann, Andreas

Publication type:

Article

Open Drug Discovery Toolkit (ODDT): a new open-source player in the drug discovery field.

Published in:

Journal of Cheminformatics, 2015, v. 7, n. 1, p. 1, doi. 10.1186/s13321-015-0078-2

By:

Wójcikowski, Maciej;
Zielenkiewicz, Piotr;
Siedlecki, Pawel

Publication type:

Article

Applying DEKOIS 2.0 in structure-based virtual screening to probe the impact of preparation procedures and score normalization.

Published in:

Journal of Cheminformatics, 2015, v. 7, n. 1, p. 1, doi. 10.1186/s13321-015-0074-6

By:

Ibrahim, Tamer M.;
Bauer, Matthias R.;
Boeckler, Frank M.

Publication type:

Article

Calculating an optimal box size for ligand docking and virtual screening against experimental and predicted binding pockets.

Published in:

Journal of Cheminformatics, 2015, v. 7, n. 1, p. 1, doi. 10.1186/s13321-015-0067-5

By:

Feinstein, Wei P.;
Brylinski, Michal

Publication type:

Article

iDrug: a web-accessible and interactive drug discovery and design platform.

Published in:

Journal of Cheminformatics, 2014, v. 6, n. 1, p. 1, doi. 10.1186/1758-2946-6-28

By:

Xia Wang;
Haipeng Chen;
Feng Yang;
Jiayu Gong;
Shiliang Li;
Jianfeng Pei;
Xiaofeng Liu;
Hualiang Jiang;
Luhua Lai;
Honglin Li

Publication type:

Article

iDrug: a web-accessible and interactive drug discovery and design platform.

Published in:

Journal of Cheminformatics, 2014, v. 6, n. 1, p. 1, doi. 10.1186/1758-2946-6-28

By:

Wang, Xia;
Chen, Haipeng;
Yang, Feng;
Gong, Jiayu;
Li, Shiliang;
Pei, Jianfeng;
Liu, Xiaofeng;
Jiang, Hualiang;
Lai, Luhua;
Li, Honglin

Publication type:

Article

2D-Qsar Assisted Design, and Molecular Docking of Novel Indole Derivates as Anti-cancer Agents.

Published in:

Oriental Journal of Chemistry, 2024, v. 40, n. 5, p. 1440, doi. 10.13005/ojc/400527

By:

RANA, MEENAKSHI;
GHOSH, NILADRY SEKHAR;
KUMAR, DHARMENDRA;
SINGH, RANJIT;
MONGA, JYOTI

Publication type:

Article