Search Results - "structure-based virtual screening"

Homology Modeling of Transporter Proteins

Sylte, Ingebrigt^Aff3, Gabrielsen, Mari^Aff3, Kristiansen, Kurt^Aff3

Filipek, Sławomir^Aff2, Walker, John M.^Aff1

Interaction-Based Inductive Bias in Graph Neural Networks: Enhancing Protein-Ligand Binding Affinity Predictions From 3D Structures

Yang, Z., Zhong, W., Lv, Q., Dong, T., Chen, G., Chen, C.Y.

Artificial Intelligence, Machine Learning, and Deep Learning in Real-Life Drug Design Cases

Muller, Christophe^Aff3, Rabal, Obdulia^Aff3, Diaz Gonzalez, Constantino^Aff3

Heifetz, Alexander^Aff2, Walker, John M.^Aff1

AI-Enabled Ultra-large Virtual Screening Identifies Potential Inhibitors of Choline Acetyltransferase for Theranostic Purposes

Baidya, Anurag T. K.^aff1, Goswami, Abhinav Kumar^aff1, Das, Bhanuranjan^aff1, Darreh-Shori, Taher^aff2, Kumar, Rajnish^aff1

Discovery of the Chlorinated and Ammoniated Derivatives of Vanillin as Potential Insecticidal Candidates Targeting V‑ATPase: Structure-Based Virtual Screening, Synthesis, and Bioassay

Lv, Bo^{aff1, aff2}, Zhang, Xianxia^{aff1, aff2}, Wang, Yu^{aff1, aff2}, Wu, Wenjun^aff1, Li, Ding^{aff1, aff3}, Hu, Zhaonong^{aff1, aff2}

Drug Target Identification Using Integrative Multi-omics Data Analysis and Deep Learning - A Breast Cancer Case Study

Pooloo, Nabeelah^Aff9, Ghoorah, Anisah Wahed^Aff9, Mungloo-Dilmohamud, Zahra^Aff9, Baichoo, Shakuntala^Aff9

Li, Gang, Series Editor^Aff1, Filipe, Joaquim, Series Editor^Aff2, Xu, Zhiwei, Series Editor^Aff3, Patel, Kanubhai K., editor^Aff4, Santosh, KC, editor^Aff5, Gomes de Oliveira, Gabriel, editor^Aff6, Patel, Atul, editor^Aff7, Ghosh, Ashish, editor^Aff8

Multi-scale computational modeling to identify novel chemical scaffolds as trehalose-6-phosphate phosphatase inhibitors to combat Burkholderia pseudomallei

Noor, Sara^Aff1, Aljasir, Mohammad Abdullah, Bashir, Maryam^Aff3, Khan, Kalsoom, Ahmad, Sajjad^{Aff1, Aff4, IDs40203025003095_cor1}, Abideen, Syed Ainul, Khan, Saifullah, Siddique, Farhan^{Aff3, IDs40203025003095_cor2}, Ahmad, Hamza, Ghani, Khudija, Iqbal, Madiha, Irfan, Muhammad, Khan, Abbas, Wei, Dong-Qing

Performing an In Silico Repurposing of Existing Drugs by Combining Virtual Screening and Molecular Dynamics Simulation

Sohraby, Farzin^Aff3, Bagheri, Milad^Aff3, Aryapour, Hassan^Aff3

Vanhaelen, Quentin^Aff2, Walker, John M.^Aff1

Identification of Natural Inhibitors Targeting the NS3-Like Helicase Enzyme of Emerging Tick Alongshan Virus

Roba M.S. Attar

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Identification and Biological Evaluation of a Novel CLK4 Inhibitor Targeting Alternative Splicing in Pancreatic Cancer Using Structure‐Based Virtual Screening

Chun‐Lin Yang, Yi‐Wen Wu, Huang‐Ju Tu, Yun‐Hsuan Yeh, Tony Eight Lin, Tzu‐Ying Sung, Mu‐Chun Li, Shih‐Chung Yen, Jui‐Hua Hsieh, Ming‐Chin Yu, Sen‐Yung Hsieh, Hsing‐Pang Hsieh, Shiow‐Lin Pan, Kai‐Cheng Hsu

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Discovery of a Novel and Potent Dual-Targeting Inhibitor of ATM and HDAC2 Through Structure-Based Virtual Screening for the Treatment of Testicular Cancer

Ruan Y, Guan L, Wang Y, Geng Y, Wang X, Niu MM, Yang L, Xu C, Xu Z

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Improving docking and virtual screening performance using AlphaFold2 multi-state modeling for kinases

Jinung Song, Junsu Ha, Juyong Lee, Junsu Ko, Woong-Hee Shin

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Discovery of (5-(Benzylthio)-4-(3-(trifluoromethyl)phenyl)‑4H‑1,2,4-triazol-3-yl) Methanols as Potent Phytoene Desaturase Inhibitors through Virtual Screening and Structure Optimization

Zhang, Di, Zhou, Nuo, Yang, Li-Jun, Yu, Zhi-Lei, Ma, De-Jun, Wang, Da-Wei, Li, Yong-Hong, Liu, Bin, Wang, Bai-Fan, Xu, Han, Xi, Zhen

Virtual High-Throughput Screening for Matrix Metalloproteinase Inhibitors

Choi, Jun Yong^Aff3, Fuerst, Rita^Aff3

Galea, Charles A.^Aff2, Walker, John M.^Aff1

Inferring molecular inhibition potency with AlphaFold predicted structures

Oliveira, Pedro F., Guedes, Rita C., Falcao, Andre O.^{Aff3, IDs4159802458394z_cor3}

Comprehensive machine learning boosts structure-based virtual screening for PARP1 inhibitors

Caba, Klaudia, Tran-Nguyen, Viet-Khoa, Rahman, Taufiq, Ballester, Pedro J.^{Aff1, IDs13321024008321_cor4}

A combination of virtual screening, molecular dynamics simulation, MM/PBSA, ADMET, and DFT calculations to identify a potential DPP4 inhibitor

Zare, Fateme, Ataollahi, Elaheh, Mardaneh, Pegah^{Aff1, Aff2}, Sakhteman, Amirhossein, Keshavarz, Valiollah, Solhjoo, Aida^{Aff4, IDs4159802458485x_cor6}, Emami, Leila^{Aff5, IDs4159802458485x_cor7}

Structure-based design, synthesis and biological evaluation of a novel d-amino acid-containing peptide inhibitor by blocking the RAD51-BRCA2 interaction for the treatment of kidney cancer

Wang, Jianjun ^{a, 1}, Guan, Lixia ^{b, 1}, Wang, Jun ^{c, 1}, Yin, Shengnan ^a, Gao, Junyi ^c, Zhang, Yan ^c, Niu, Miao-Miao ^b, Li, Jindong ^{c, ⁎}, Li, Ying ^{d, ⁎⁎}

Discovery of highly potent and novel LSD1 inhibitors for the treatment of acute myeloid leukemia: structure-based virtual screening, molecular dynamics simulation, and biological evaluation

Ye Hong, Yuting Wang, Ziyi Hao, Xingxia Zhang, Yejun Si, Guoqiang Lin, Shurong Zhang, Miao-Miao Niu, Xiaotian Yang, Yanming Zhang

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Discovery of novel and highly potent small molecule inhibitors targeting FLT3-ITD for the treatment of acute myeloid leukemia using structure-based virtual screening and biological evaluation

Kun Shi, Ye Hong, Huajing Liu, Xiaotian Yang, Fengzhen Wang, Yanming Zhang

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