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| Open AccessComputational Approach Towards Exploring Potential Anti-Chikungunya Activity of Selected Flavonoids
- Seyedeh Somayeh Seyedi
- , Munirah Shukri
- & Keivan Zandi
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Article
| Open AccessMolecular Dynamics Simulations Reveal the Mechanisms of Allosteric Activation of Hsp90 by Designed Ligands
- Gerolamo Vettoretti
- , Elisabetta Moroni
- & Giorgio Colombo
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Article
| Open AccessStructure Based Docking and Molecular Dynamic Studies of Plasmodial Cysteine Proteases against a South African Natural Compound and its Analogs
- Thommas M. Musyoka
- , Aquillah M. Kanzi
- & Özlem Tastan Bishop
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Article
| Open AccessIn silico selection of an aptamer to estrogen receptor alpha using computational docking employing estrogen response elements as aptamer-alike molecules
- Rajesh Ahirwar
- , Smita Nahar
- & Pradip Nahar
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Article
| Open AccessExploration of multiple Sortase A protein conformations in virtual screening
- Chunxia Gao
- , Ivana Uzelac
- & Leif A. Eriksson
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Article
| Open AccessComputational screen and experimental validation of anti-influenza effects of quercetin and chlorogenic acid from traditional Chinese medicine
- Zekun Liu
- , Junpeng Zhao
- & Ran Zhang
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Article
| Open AccessDiscovering new mTOR inhibitors for cancer treatment through virtual screening methods and in vitro assays
- Ling Wang
- , Lei Chen
- & Jun Xu
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Article
| Open AccessIdentification of potential inhibitors based on compound proposal contest: Tyrosine-protein kinase Yes as a target
- Shuntaro Chiba
- , Kazuyoshi Ikeda
- & Masakazu Sekijima
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Article
| Open AccessLarge-Scale Computational Screening Identifies First in Class Multitarget Inhibitor of EGFR Kinase and BRD4
- Bryce K. Allen
- , Saurabh Mehta
- & Stephan C. Schürer
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Article
| Open AccessThe identification of novel Mycobacterium tuberculosis DHFR inhibitors and the investigation of their binding preferences by using molecular modelling
- Wei Hong
- , Yu Wang
- & Hao Wang
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Article
| Open AccessDiscovery of a series of novel phenylpiperazine derivatives as EGFR TK inhibitors
- Juan Sun
- , Xin-Yi Wang
- & Hai-Liang Zhu
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Article
| Open AccessKinetics of protein-ligand unbinding via smoothed potential molecular dynamics simulations
- Luca Mollica
- , Sergio Decherchi
- & Walter Rocchia
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Article
| Open AccessAnchor-based classification and type-C inhibitors for tyrosine kinases
- Kai-Cheng Hsu
- , Tzu-Ying Sung
- & Jinn-Moon Yang
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Article
| Open AccessSystematic prediction of drug combinations based on clinical side-effects
- Hui Huang
- , Ping Zhang
- & Lun Yang
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| Open AccessIdentification of novel tyrosine kinase inhibitors for drug resistant T315I mutant BCR-ABL: a virtual screening and molecular dynamics simulations study
- Hemanth Naick Banavath
- , Om Prakash Sharma
- & R. Baskaran
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Article
| Open AccessRational design and validation of a Tip60 histone acetyltransferase inhibitor
- Chunxia Gao
- , Emer Bourke
- & James A. L. Brown