Results 81 to 90 of about 26,166,385 (205)

Predicting the Toxicity of Chemical Compounds via Hyperdimensional Computing

Molecular Informatics, Volume 45, Issue 9, September 2026.
Hyperdimensional computing converts text representations of chemical structures (SMILES) into high‐dimensional vectors. New compounds are classified by comparison with learned toxic and nontoxic reference patterns; across 12 Tox21 targets, overlapping four‐character SMILES patterns performed best among tested representations, supporting fast ...
Fabio Cumbo, Kabir Dhillon, Jayadev Joshi, Bryan Raubenolt, Davide Chicco, Sercan Aygun, Daniel Blankenberg   +6 more
wiley   +1 more source

Pharmacophore and Molecular Docking-Based Virtual Screening of B-Cell Lymphoma 2 (BCL 2) Inhibitor from Zinc Natural Database as Anti-Small Cell Lung Cancer [PDF]

, 2020
Cancer is a disease involving genetic factors in its pathogenesis. The increase of cell survival as a result of genetic changes, which prevent apoptosis such as Bcl2 (B-cell lymphoma-2) activation, will cause the tumor to grow. The overexpression of Bcl2
Kharisma, Dina, Asnawi, Aiyi, Kurniawan, Fransiska, Muttaqin, Fauzan Zein   +3 more
core   +1 more source

On the Value of Homology Models for Virtual Screening: Discovering hCXCR3 Antagonists by Pharmacophore-Based and Structure-Based Approaches

, 2016
Human chemokine receptor CXCR3 (hCXCR3) antagonists have potential therapeutic applications as antivirus, antitumor, and anti-inflammatory agents. A novel virtual screening protocol, which combines pharmacophore-based and structure-based approaches, was ...
Dane Huang (514967), Arnie Hagler (2079799), Jun Xu (45543), Hongzhuan Chen (1477285), Jiming Ye (180912), Qiong Gu (562902), Hu, Ge (2079802), Noeris K. Salam (221887)   +7 more
core   +2 more sources

Dengue Virus Molecular Targets and Antiviral Drug Development: Advances, Challenges and Therapeutic Perspectives

ChemistrySelect, Volume 11, Issue 33, 1 September 2026.
This narrative review analyzes DENV molecular targets, including structural proteins (C, prM/M, E), non‐structural components (NS1NS5), and host factors, alongside small‐molecule candidates in preclinical and clinical phases. Owing to high structural conservation, the NS2B‐NS3 protease and NS5 (RdRp/MTase) remain primary drug discovery focuses, while ...
Aryane Lucia da Silva Aguiar De Oliveira, José Arion Da Silva Moura, Pedro César de Souza, Marcelo Arthur Dias da Costa Santana, Matheus Vinicius Guimarães de Melo, Douglas Carvalho Francisco Viana, Marina Galdino Da Rocha Pitta, Isabella Luiza Ralph de Oliveira, Maira Galdino Da Rocha Pitta   +8 more
wiley   +1 more source

Discovery of CNS-Like D3R-Selective Antagonists Using 3D Pharmacophore Guided Virtual Screening

Molecules, 2018
The dopamine D3 receptor is an important CNS target for the treatment of a variety of neurological diseases. Selective dopamine D3 receptor antagonists modulate the improvement of psychostimulant addiction and relapse.
June Hyeong Lee, Sung Jin Cho, Mi-hyun Kim   +2 more
doaj   +1 more source

Identification of New Anti‐Trypanosoma brucei Leads: An Integrated CRK12‐Guided Virtual Screen With Experimental Validation

Chemical Biology &Drug Design, Volume 108, Issue 3, September 2026.
An integrated computational‐experimental workflow enabled CRK12‐guided hit discovery against Trypanosoma brucei under limited structural and ligand data. The workflow of virtual screening and anti‐T. brucei bioassays identified 4 hit compounds, including three low‐micromolar leads (IC50 = 1.47, 0.81, and 1.33 μM). ABSTRACT Human African trypanosomiasis
Qin Li, Chenggong Fu, Jiayi Luo, Qianqian Zhang, Lingling Wang, Xiaomeng Liu, Jiayue Qiu, Xiaoqing Gong, Henry H. Y. Tong, Xiaojun Yao, Dehua Lai, Huanxiang Liu   +11 more
wiley   +1 more source

Pharmacophore modeling and 3D quantitative structure-activity relationship analysis of febrifugine analogues as potent antimalarial agent

Journal of Advanced Pharmaceutical Technology & Research, 2013
Febrifugine and its derivatives are effective against Plasmodium falciparum. Using PHASE algorithm, a five-point pharmacophore model with two hydrogen bond acceptor (A), one positively ionizable (P) and two aromatic rings (R), was developed to derive a ...
Debanjan Sen, Tapan Kumar Chatterjee
doaj   +1 more source

A Curcumin‐Derived HSP70 Inhibitor Disrupts Lysosomal Function to Suppress Triple‐Negative Breast Cancer Progression

Cell Proliferation, Volume 59, Issue 9, September 2026.
Novel curcumin‐derived M4 binds HSP70's ATPase domain, disrupting HSP70‐mediated lysosomes‐autophagy pathway to inhibit TNBC growth and metastasis, and synergizes with paclitaxel for potent combination therapy. ABSTRACT Structural modification of curcumin yielded a novel series of 1,4‐pentadien‐3‐one oxime ether derivatives, among which compound M4 ...
Zijian Li, Wanxia Wang, Yuxin Zhou, Tao Zeng, Jian Liu, Yingjie Qing, Xuan Han   +6 more
wiley   +1 more source

In Silico Exploration of Novel EGFR Kinase Mutant-Selective Inhibitors Using a Hybrid Computational Approach

Pharmaceuticals
Targeting epidermal growth factor receptor (EGFR) mutants is a promising strategy for treating non-small cell lung cancer (NSCLC). This study focused on the computational identification and characterization of potential EGFR mutant-selective inhibitors ...
Md Ali Asif Noor, Md Mazedul Haq, Md Arifur Rahman Chowdhury, Hilal Tayara, HyunJoo Shim, Kil To Chong   +5 more
doaj   +1 more source

Screening and identification of potential PTP1B allosteric inhibitors using in silico and in vitro approaches.

PLoS ONE, 2018
Protein tyrosine phosphatase 1B (PTP1B) is a validated therapeutic target for Type 2 diabetes due to its specific role as a negative regulator of insulin signaling pathways.
Ranajit Nivrutti Shinde, G Siva Kumar, Shahbaz Eqbal, M Elizabeth Sobhia   +3 more
doaj   +1 more source