Works about DRUG discovery

Results: 5000

LEGAL AND POLICY ISSUES SURROUNDING AI-ASSISTED CHEMISTRY AND DRUG DISCOVERY.

Published in:

Arizona Law Journal of Emerging Technologies, 2024, v. 8, p. i

By:

Schultz, Lauren

Publication type:

Article

AI V. MQD: NAVIGATING NEW REGULATORY CHALLENGES IN THE LIFE SCIENCES.

Published in:

William & Mary Law Review, 2025, v. 66, n. 6, p. 1655

By:

Smith, Hayden W.

Publication type:

Article

Harnessing omics data for drug discovery and development in ovarian aging.

Published in:

Human Reproduction Update, 2025, v. 31, n. 3, p. 240, doi. 10.1093/humupd/dmaf002

By:

Zhang, Fengyu;
Zhu, Ming;
Chen, Yi;
Wang, Guiquan;
Yang, Haiyan;
Lu, Xinmei;
Li, Yan;
Chang, Hsun-Ming;
Wu, Yang;
Ma, Yunlong;
Yuan, Shuai;
Zhu, Wencheng;
Dong, Xi;
Zhao, Yue;
Yu, Yang;
Wang, Jia;
Mu, Liangshan

Publication type:

Article

Factors affecting irreversible inhibition of EGFR and influence of chirality on covalent binding.

Published in:

Communications Chemistry, 2025, v. 8, n. 1, p. 1, doi. 10.1038/s42004-025-01501-6

By:

Morese, Pasquale A.;
Ahmad, Ayaz;
Martin, Mathew P.;
Noble, Richard A.;
Pintar, Sara;
Wang, Lan Z.;
Xu, Shangze;
Lister, Andrew;
Ward, Richard A.;
Bronowska, Agnieszka K.;
Noble, Martin E. M.;
Stewart, Hannah L.;
Waring, Michael J.

Publication type:

Article

SELECTION OF A BAYESIAN DOUBLE SAMPLING PLAN THROUGH MARKOV DEPENDENCE METHOD IN DRUG DISCOVERY.

Published in:

Reliability: Theory & Applications, 2025, v. 20, p. 972

By:

V., Kaviyarasu;
Karthick

Publication type:

Article

Anticancer activity prediction of Curcuma longa and Phyllanthus urinaria through computational analysis.

Published in:

Journal of Advanced Pharmaceutical Technology & Research, 2025, v. 16, n. 2, p. 53, doi. 10.4103/JAPTR.JAPTR_209_24

By:

Gondokesumo, Marisca Evalina;
Rasyak, Muhammad Rezki;
Ibrahim, Mansur

Publication type:

Article

Synergistic Inhibition of Breast Carcinoma Cell Proliferation by Quercetin and Sulforaphane via Activation of the ERK/MAPK Pathway.

Published in:

Cell Biochemistry & Biophysics, 2025, v. 83, n. 2, p. 2533, doi. 10.1007/s12013-024-01662-6

By:

Wei, Ranmei;
Pan, Xingchen;
Cai, Danni;
Pan, Lili

Publication type:

Article

Predictive Insights Into Bioactive Compounds from Streptomyces as Inhibitors of SARS-CoV-2 Mutant Strains by Receptor Binding Domain: Molecular Docking and Dynamics Simulation Approaches.

Published in:

IJ Pharmaceutical Research (IJPR), 2024, v. 23, n. 1, p. 1, doi. 10.5812/ijpr-150879

By:

Kalhor, Hourieh;
Mokhtarian, Mohammad Hossein;
Rahimi, Hamzeh;
Shahbazi, Behzad;
Kalhor, Reyhaneh;
Movahed, Tahereh Komeili;
Abolhasani, Hoda

Publication type:

Article

Advancements and Applications of Artificial Intelligence in Pharmaceutical Sciences: A Comprehensive Review.

Published in:

IJ Pharmaceutical Research (IJPR), 2024, v. 23, n. 1, p. 1, doi. 10.5812/ijpr-150510

By:

Mottaghi-Dastjerdi, Negar;
Soltany-Rezaee-Rad, Mohammad

Publication type:

Article

Asymmetric Synthesis of S(IV)‐Stereogenic Sulfinimidate Esters by Sulfinamide Activation.

Published in:

Angewandte Chemie, 2025, v. 137, n. 21, p. 1, doi. 10.1002/ange.202500170

By:

Xiong, Qiang;
Liao, Minghong;
Zhao, Sha;
Wu, Sitian;
Hong, Ya;
Chi, Yonggui Robin;
Zhang, Xinglong;
Wu, Xingxing

Publication type:

Article

Optimizing Treatment: The Role of Pharmacology, Genomics, and AI in Improving Patient Outcomes.

Published in:

Drug Development Research, 2025, v. 86, n. 3, p. 1, doi. 10.1002/ddr.70093

By:

Ahmad, Fazil

Publication type:

Article

Re-envisioning clinical trial design in systemic sclerosis.

Published in:

Expert Review of Clinical Immunology, 2025, v. 21, n. 5, p. 555, doi. 10.1080/1744666X.2025.2500612

By:

Volkmann, Elizabeth R.;
Tashkin, Donald P.;
Smith, Vanessa

Publication type:

Article

IN SILICO STUDY OF DRUG SIMILARITY OF NIGELLA DAMASCENA.

Published in:

Environmental & Social Management Journal / Revista de Gestão Social e Ambiental, 2025, v. 19, n. 4, p. 1, doi. 10.24857/rgsa.v19n4-135

By:

Kolb, Yuliia;
Polovkovych, Svyatoslav

Publication type:

Article

壳聚糖复合渗透汽化膜分离有机溶剂的研究进展.

Published in:

Acta Materiae Compositae Sinica, 2025, v. 42, n. 4, p. 1861, doi. 10.13801/j.cnki.fhclxb.20240722.008

By:

冯颖;
王卓;
王子鑫;
张建伟;
董鑫

Publication type:

Article

Inside into diverse pharmaceutical properties and phytochemical profiles of tetrastigma erubescens: a drug discovery via experiments, docking, DFT, ADMET and Lipinski's rules of five performance.

Published in:

Research on Chemical Intermediates, 2025, v. 51, n. 6, p. 3351, doi. 10.1007/s11164-025-05591-8

By:

Phan, Tu Quy;
Wang, San-Lang;
Le Vu, Thi Thu;
Do, Tien Lam;
Thuy, Pham Thi;
Phan, Thi Kim Phung;
Phan, Thi Kim Thu;
Nguyen, Thi Huyen;
Nguyen, Anh Dzung;
Nguyen, Van Bon

Publication type:

Article

Fast and flu-rious: How to prevent and treat emerging influenza A viruses.

Published in:

PLoS Pathogens, 2025, v. 21, n. 5, p. 1, doi. 10.1371/journal.ppat.1013135

By:

Sesifredo, Isabel;
Batalha, Íris Luz;
Amorim, Maria João

Publication type:

Article

LaDer: A Two-Stage Unsupervised Method for Stem Cell Entity Recognition Based on Reinforcement Learning.

Published in:

Arabian Journal for Science & Engineering (Springer Science & Business Media B.V. ), 2025, v. 50, n. 10, p. 7537, doi. 10.1007/s13369-024-09409-4

By:

Zhou, Xueyang;
Fu, Qiming;
Chen, Yanming;
Wang, Yunzhe;
Lu, You;
Xia, Youbing;
Chen, Jianping

Publication type:

Article

Anti-Malarial Activity of Nano Tannic Acid MgO Extract Alone and Combined with Chloroquine against Plasmodium berghei.

Published in:

Journal of Arthropod-Borne Diseases, 2024, v. 18, n. 3, p. 264, doi. 10.18502/jad.v18i3.18577

By:

Naziri, Alireza;
Motevali-Haghi, Afsaneh;
Nateghpour, Mehdi;
Shabani, Mohammad;
Dehdast, S. Ahmad;
Rahimi-Foroushani, Abbas;
Khezri, Aram;
Farzaneh, Zahra

Publication type:

Article

TCoCPIn reveals topological characteristics of chemical protein interaction networks for novel feature discovery.

Published in:

Scientific Reports, 2025, v. 15, n. 1, p. 1, doi. 10.1038/s41598-025-01410-7

By:

Wang, Jianshi;
Ohsawa, Yukio

Publication type:

Article

Prospects of synthetic biology in revolutionizing microbial synthesis and drug discovery.

Published in:

Life Research Journal, 2025, v. 8, n. 1, p. 1, doi. 10.53388/LR20250006

By:

Ezeako, Emmanuel Chimeh;
Solomon, Abel Yashim;
Itam, Yemiode Bernard;
Ezike, Tobechukwu Christian;
Ogbonna, Chinenye Peace;
Amuzie, Nnamdi Ginikachukwu;
Aham, Emmanuel Chigozie;
Aondover, Cynthia Doowuese;
Osuagwu, Gloria Oluchukwu;
Ozougwu, Vincent Eric

Publication type:

Article

Catalyst‐free One‐Pot Synthesis of Sulfonyl Fluorides from Triazenes via Multicomponent Reaction.

Published in:

Asian Journal of Organic Chemistry, 2025, v. 14, n. 5, p. 1, doi. 10.1002/ajoc.202500104

By:

Luu, Truong Giang;
Kim, Hee‐Kwon

Publication type:

Article

Copper‐Catalyzed Synthesis of C‐2 Substituted Indolin‐3‐Ones and Indolin‐3‐One [4+2] Cycloadducts Through Azide‐Tethered Iodonium Ylides.

Published in:

Asian Journal of Organic Chemistry, 2025, v. 14, n. 5, p. 1, doi. 10.1002/ajoc.202400612

By:

Najar Guerrero, Israel;
Al‐Khateeb, Zinah;
West, F. G.

Publication type:

Article

H2GnnDTI: hierarchical heterogeneous graph neural networks for drug–target interaction prediction Open Access.

Published in:

Bioinformatics, 2025, v. 41, n. 4, p. 1, doi. 10.1093/bioinformatics/btaf117

By:

Jing, Yueying;
Zhang, Dongxue;
Li, Limin

Publication type:

Article

Lit-OTAR framework for extracting biological evidences from literature Open Access.

Published in:

Bioinformatics, 2025, v. 41, n. 4, p. 1, doi. 10.1093/bioinformatics/btaf113

By:

Tirunagari, Santosh;
Saha, Shyamasree;
Venkatesan, Aravind;
Suveges, Daniel;
Carmona, Miguel;
Buniello, Annalisa;
Ochoa, David;
McEntyre, Johanna;
McDonagh, Ellen;
Harrison, Melissa

Publication type:

Article

Associations on the Fly, a new feature aiming to facilitate exploration of the Open Targets Platform evidence Open Access.

Published in:

Bioinformatics, 2025, v. 41, n. 4, p. 1, doi. 10.1093/bioinformatics/btaf070

By:

Cruz-Castillo, Carlos;
Fumis, Luca;
Mehta, Chintan;
Martinez-Osorio, Ricardo Esteban;
Roldan-Romero, Juan Maria;
Cornu, Helena;
Uniyal, Prashant;
Solano-Roman, Antonio;
Carmona, Miguel;
Ochoa, David;
McDonagh, Ellen Mary;
Buniello, Annalisa

Publication type:

Article

EnGCI: enhancing GPCR-compound interaction prediction via large molecular models and KAN network.

Published in:

BMC Biology, 2025, v. 23, n. 1, p. 1, doi. 10.1186/s12915-025-02238-3

By:

Liu, Weihao;
Li, Xiaoli;
Hang, Bo;
Wang, Pu

Publication type:

Article

A Cytotoxic Indazole‐based Gold(III) Carboxamide Pincer Complex Targeting DNA Through Dual Binding Modes of Groove Binding and Alkylation.

Published in:

Chemistry - A European Journal, 2025, v. 31, n. 27, p. 1, doi. 10.1002/chem.202404345

By:

Razuwika, Rufaro;
Sookai, Sheldon;
Aronson, Ruth;
Kaur, Mandeep;
Munro, Orde Q.

Publication type:

Article

Introduction: How to stop the next pandemic.

Published in:

Bulletin of the Atomic Scientists, 2025, v. 81, n. 3, p. 161, doi. 10.1080/00963402.2025.2491219

By:

Drollette Jr., Dan

Publication type:

Article

How AI can slow the rise of antibiotic-resistant "superbugs".

Published in:

Bulletin of the Atomic Scientists, 2025, v. 81, n. 3, p. 163, doi. 10.1080/00963402.2025.2488666

By:

de la Fuente-Nunez, Cesar;
Skinner, Henry;
Yen, Christina

Publication type:

Article

An eighteen-organ microphysiological system coupling a vascular network and excretion system for drug discovery.

Published in:

Microsystems & Nanoengineering, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41378-025-00933-3

By:

Wang, Jing;
Zhang, Huixue;
Qu, Yueyang;
Yang, Yang;
Xu, Shuhui;
Ji, Zhenni;
Wang, Yuxiu;
Zhang, Xiuli;
Luo, Yong

Publication type:

Article

Investigation of Thiazolidine‐2,4‐Dione Derivatives as Acetylcholinesterase Inhibitors: Synthesis, In Vitro Biological Activities and In Silico Studies.

Published in:

ChemistryOpen, 2025, v. 14, n. 5, p. 1, doi. 10.1002/open.202400294

By:

Naeimi, Hanane;
Taheri, Maryam;
Ghafouri, Hossein;
Mohammadi, Asadollah

Publication type:

Article

Correction: Screening potential anti-osteoarthritis compounds using molecular docking based on MAPK and NFκB pathways and validating their anti-osteoarthritis effect.

Published in:

2025

By:

Zhu, Tian-Wang;
Zheng, Yu;
Li, Rui-Xin

Publication type:

Abstract

Fragment-based drug discovery for transthyretin kinetic stabilisers using a novel capillary zone electrophoresis method.

Published in:

PLoS ONE, 2025, v. 20, n. 5, p. 1, doi. 10.1371/journal.pone.0323816

By:

Chen, Wenjie

Publication type:

Article

An analytic research and review of the literature on practice of artificial intelligence in healthcare.

Published in:

European Journal of Medical Research, 2025, v. 30, n. 1, p. 1, doi. 10.1186/s40001-025-02603-6

By:

Mizna, Salma;
Arora, Suraj;
Saluja, Priyanka;
Das, Gotam;
Alanesi, Waled Abdulmalek

Publication type:

Article

Multi-Modal Design, Synthesis, and Biological Evaluation of Novel Fusidic Acid Derivatives.

Published in:

Molecules, 2025, v. 30, n. 9, p. 1983, doi. 10.3390/molecules30091983

By:

Wang, Luqi;
Geng, Zhiyuan;
Liu, Yuhang;
Cao, Linhui;
Liu, Yao;
Zhang, Hourui;
Bi, Yi;
Lu, Jing

Publication type:

Article

Comments.

Published in:: Chemistry & Industry, 2025, v. 89, n. 5, p. 32, doi. 10.1002/cind.10380
Publication type:: Article

Photocatalytic Radical Bis(trifluoromethyl)carbinolation of Alkenes and Heteroarenes.

Published in:

Angewandte Chemie, 2025, v. 137, n. 20, p. 1, doi. 10.1002/ange.202424757

By:

Qiu, Shiqin;
Yu, Xiaoye;
Guo, Huaixuan;
Li, Jian;
Li, Xinyao;
Xu, Peng

Publication type:

Article

Federated Learning in Smart Healthcare: A Survey of Applications, Challenges, and Future Directions.

Published in:

Electronics (2079-9292), 2025, v. 14, n. 9, p. 1750, doi. 10.3390/electronics14091750

By:

Nasajpour, Mohammad;
Pouriyeh, Seyedamin;
Parizi, Reza M.;
Han, Meng;
Mosaiyebzadeh, Fatemeh;
Liu, Liyuan;
Xie, Yixin;
Batista, Daniel Macêdo

Publication type:

Article

Combining High-Throughput Screening and Machine Learning to Predict the Formation of Both Binary and Ternary Amorphous Solid Dispersion Formulations for Early Drug Discovery and Development.

Published in:

Pharmaceutical Research, 2025, v. 42, n. 4, p. 697, doi. 10.1007/s11095-025-03853-z

By:

Lu, Tianshu;
Wu, Yiyang;
Xiong, Ping;
Zhong, Hao;
Ding, Yang;
Li, Haifeng;
Ouyang, Defang

Publication type:

Article

De Novo Design of HIV‐1 Integrase‐LEDGF/p75 Inhibitors Through Deep Reinforcement Learning and Virtual Screening.

Published in:

Journal of Chemometrics, 2025, v. 39, n. 5, p. 1, doi. 10.1002/cem.70037

By:

Sun, Hai‐Bo;
Wu, Hai‐Long;
Wang, Tong;
Chen, An‐Qi;
Yu, Ru‐Qin

Publication type:

Article

Knowledge-aware contrastive heterogeneous molecular graph learning.

Published in:

PLoS Computational Biology, 2025, v. 21, n. 5, p. 1, doi. 10.1371/journal.pcbi.1013008

By:

Chen, Mukun;
Wu, Jia;
Pan, Shirui;
Lin, Fu;
Du, Bo;
Gong, Xiuwen;
Hu, Wenbin

Publication type:

Article

Ph3P‐I2‐mediated Syntheses of C‐12 Carboxamide Indoloquinazolines and 2‐Aminosubstituted‐indol‐3‐ones from Isatins and Amines.

Published in:

Chemistry - An Asian Journal, 2025, v. 20, n. 9, p. 1, doi. 10.1002/asia.202401718

By:

Pattarawarapan, Mookda;
Wet‐osot, Sirawit;
Wiriya, Nittaya;
Hongsibsong, Surat;
Yimklan, Saranphong;
Phakhodee, Wong

Publication type:

Article

Photomediated One‐Pot Multicomponent Cascade Reaction for the Synthesis of N‐Acyl/Sulfonyl‐α‐Phosphonated‐1,2,3,4‐Tetrahydroisoquinoline via Twice Acyl/Sulfonyl Iminium Formation.

Published in:

Chemistry - An Asian Journal, 2025, v. 20, n. 9, p. 1, doi. 10.1002/asia.202401542

By:

Zhang, Yun;
Nie, Jia‐Huan;
Du, Yao;
Ye, Xin‐Rui;
Cui, Bao‐Dong;
Mou, Xue‐Qing;
Liu, Jia‐Bao;
Yuan, Wei‐Cheng;
Chen, Yong‐Zheng

Publication type:

Article

Status and perspective of protein crystallography at the first multi‐bend achromat based synchrotron MAX IV.

Published in:

Journal of Synchrotron Radiation, 2025, v. 32, n. 3, p. 779, doi. 10.1107/S1600577525002255

By:

Gonzalez, Ana;
Krojer, Tobias;
Nan, Jie;
Bjelčić, Monika;
Aggarwal, Swati;
Gorgisyan, Ishkan;
Milas, Mirko;
Eguiraun, Mikel;
Casadei, Cecilia;
Chenchiliyan, Manoop;
Jurgilaitis, Andrius;
Kroon, David;
Ahn, Byungnam;
Ekström, John Carl;
Aurelius, Oskar;
Lang, Dean;
Ursby, Thomas;
Thunnissen, Marjolein M. G. M.

Publication type:

Article

Advances in macromolecular crystallography at the Photon Factory: automation from crystallization to structural determination.

Published in:

Journal of Synchrotron Radiation, 2025, v. 32, n. 3, p. 567, doi. 10.1107/S1600577525001407

By:

Matsugaki, Naohiro;
Senda, Toshiya

Publication type:

Article

Honokiol from Magnolia Tree Exhibits Antibacterial and Anti-virulence Potential against Pseudomonas aeruginosa.

Published in:

Arabian Journal for Science & Engineering (Springer Science & Business Media B.V. ), 2025, v. 50, n. 9, p. 6285, doi. 10.1007/s13369-024-09303-z

By:

Elfaky, Mahmoud A.;
Koshak, Abdulrahman E.;
Radwan, Mohamed F.;
Abdallah, Hossam M.;
Mohamed, Gamal A.;
Ibrahim, Sabrin R. M.;
Alzain, Abdulrahim A.;
Rajab, Azza A. H.;
Hegazy, Wael A. H.

Publication type:

Article

Paradigm Shift in Medicine: Baggage and Barriers.

Published in:

Medical Journal of Dr. D.Y. Patil Vidyapeeth, 2025, v. 18, n. 1, p. 1, doi. 10.4103/mjdrdypu.mjdrdypu_1129_24

By:

Banerjee, Amitav

Publication type:

Article

DTGHAT: multi-molecule heterogeneous graph transformer based on multi-molecule graph for drug-target identification.

Published in:

Frontiers in Pharmacology, 2025, p. 1, doi. 10.3389/fphar.2025.1596216

By:

Jiang, Xinchen;
Wen, Lu;
Li, Wenshui;
Que, Deng;
Ming, Lu

Publication type:

Article

Prediction of pharmacokinetic/pharmacodynamic properties of aldosterone synthase inhibitors at drug discovery stage using an artificial intelligence-physiologically based pharmacokinetic model.

Published in:

Frontiers in Pharmacology, 2025, p. 1, doi. 10.3389/fphar.2025.1578117

By:

Zhang, Mengjun;
Wu, Keheng;
Long, Sihui;
Jin, Xiong;
Liu, Bo

Publication type:

Article

SuFEx-enabled high-throughput medicinal chemistry for developing potent tamoxifen analogs as Ebola virus entry inhibitors.

Published in:

Frontiers in Immunology, 2025, p. 1, doi. 10.3389/fimmu.2025.1533037

By:

Dada, Lucas;
Nagai, Emiko;
Agrawal, Sashank;
Wirchnianski, Ariel S.;
Wilson, Ian A.;
Chandran, Kartik;
Kitamura, Seiya

Publication type:

Article