Results 11 to 20 of about 33,351,014 (255)
Structure-based virtual screening for PDL1 dimerizers: Evaluating generic scoring functions [PDF]
Current Research in Structural Biology, 2022 The interaction between PD1 and its ligand PDL1 has been shown to render tumor cells resistant to apoptosis and promote tumor progression. An innovative mechanism to inhibit the PD1/PDL1 interaction is PDL1 dimerization induced by small-molecule PDL1 ...
Viet-Khoa Tran-Nguyen +3 more
doaj +2 more sources
Drug Design, Development and Therapy, 2014 Can Chen,1,2,* Ting Wang,1,3,* Fengbo Wu,1,* Wei Huang,4 Gu He,1 Liang Ouyang,1 Mingli Xiang,1 Cheng Peng,4 Qinglin Jiang1,2 1State Key Laboratory of Biotherapy and Department of Pharmacy, West China Hospital, Sichuan University, Chengdu, 2College of ...
Chen C +8 more
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Drug Design, Development and Therapy, 2016 Jing Wang,1,* Chunxia Qiao,1,* He Xiao,1 Zhou Lin,1 Yan Li,1 Jiyan Zhang,1 Beifen Shen,1 Tinghuan Fu,2 Jiannan Feng1 1Department of Molecular Immunology, Beijing Institute of Basic Medical Sciences, 2First Affiliated Hospital of PLA General Hospital ...
Wang J +8 more
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BigBind: Learning from Nonstructural Data for Structure-Based Virtual Screening [PDF]
, 2023 Deep learning methods that predict protein-ligand binding have recently been used for structure-based virtual screening. Many such models have been trained using protein-ligand complexes with known crystal structures and activities from the PDBBind ...
Paul, Francoeur +5 more
core +2 more sources
VSFlow: an open-source ligand-based virtual screening tool [PDF]
, 2022 Ligand-based virtual screening is a widespread method in modern drug design. It allows for a rapid screening of large compound databases in order to identify similar structures.
Paul, Czodrowski +5 more
core +1 more source
Machine Learning Boosted Docking (HASTEN): An Open‐source Tool To Accelerate Structure‐based Virtual Screening Campaigns [PDF]
, 2021 The software macHine leArning booSTed dockiNg (HASTEN) was developed to accelerate structure-based virtual screening using machine learning models. It has been validated using datasets both from literature (12 datasets, each containing three million ...
Tuomo Kalliokoski, Tuomo, Kalliokoski
core +1 more source
Shape-Aware Synthon Search (SASS) for virtual screening of synthon-based chemical spaces [PDF]
, 2023 Virtual screening of large-scale chemical libraries has become increasingly useful for identifying high-quality candidates for drug discovery. While it is possible to exhaustively screen chemical spaces that number on the order of billions, indirect ...
Chen, Cheng, Paul, Beroza
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Strategy for structure-based virtual screening.
, 2022 Strategy for structure-based virtual screening.
Won Gi Yoo (7224095) +4 more
core +1 more source
Chemokine Receptors—Structure-Based Virtual Screening Assisted by Machine Learning
Pharmaceutics, 2023 Chemokines modulate the immune response by regulating the migration of immune cells. They are also known to participate in such processes as cell–cell adhesion, allograft rejection, and angiogenesis.
Paulina Dragan +4 more
doaj +1 more source
Inhibitors of Helicobacter pylori protease HtrA found by "virtual ligand" screening combat bacterial invasion of epithelia [PDF]
, 2011 Background: The human pathogen Helicobacter pylori (H. pylori) is a main cause for gastric inflammation and cancer. Increasing bacterial resistance against antibiotics demands for innovative strategies for therapeutic intervention.
Löwer, Martin +18 more
core +1 more source