Current trends in computer aided drug design and a highlight of drugs discovered via computational techniques: A review
VT Sabe, T Ntombela, LA Jhamba… - European Journal of …, 2021 - Elsevier
Computer-aided drug design (CADD) is one of the pivotal approaches to contemporary pre-
clinical drug discovery, and various computational techniques and software programs are …
clinical drug discovery, and various computational techniques and software programs are …
Progress in molecular docking
J Fan, A Fu, L Zhang - Quantitative Biology, 2019 - Springer
Background In recent years, since the molecular docking technique can greatly improve the
efficiency and reduce the research cost, it has become a key tool in computer-assisted drug …
efficiency and reduce the research cost, it has become a key tool in computer-assisted drug …
PoseBusters: AI-based docking methods fail to generate physically valid poses or generalise to novel sequences
The last few years have seen the development of numerous deep learning-based protein–
ligand docking methods. They offer huge promise in terms of speed and accuracy. However …
ligand docking methods. They offer huge promise in terms of speed and accuracy. However …
SWISS-MODEL: homology modelling of protein structures and complexes
A Waterhouse, M Bertoni, S Bienert… - Nucleic acids …, 2018 - academic.oup.com
Homology modelling has matured into an important technique in structural biology,
significantly contributing to narrowing the gap between known protein sequences and …
significantly contributing to narrowing the gap between known protein sequences and …
A molecular modeling approach to identify effective antiviral phytochemicals against the main protease of SARS-CoV-2
The main protease of SARS-CoV-2 is one of the important targets to design and develop
antiviral drugs. In this study, we have selected 40 antiviral phytochemicals to find out the …
antiviral drugs. In this study, we have selected 40 antiviral phytochemicals to find out the …
Network pharmacology and molecular docking analysis on molecular targets and mechanisms of Huashi Baidu formula in the treatment of COVID-19
Q Tao, J Du, X Li, J Zeng, B Tan, J Xu… - Drug development and …, 2020 - Taylor & Francis
Abstract Purpose Huashi Baidu formula (HSBDF) was developed to treat the patients with
severe COVID-19 in China. The purpose of this study was to explore its active compounds …
severe COVID-19 in China. The purpose of this study was to explore its active compounds …
Identification of potent inhibitors of NEK7 protein using a comprehensive computational approach
NIMA related Kinases (NEK7) plays an important role in spindle assembly and mitotic
division of the cell. Over expression of NEK7 leads to the progression of different cancers …
division of the cell. Over expression of NEK7 leads to the progression of different cancers …
Potential of curcumin in skin disorders
Curcumin is a compound isolated from turmeric, a plant known for its medicinal use.
Recently, there is a growing interest in the medical community in identifying novel, low-cost …
Recently, there is a growing interest in the medical community in identifying novel, low-cost …
Tackling antibiotic resistance with compounds of natural origin: A comprehensive review
Drug-resistant bacteria pose a serious threat to human health worldwide. Current antibiotics
are losing efficacy and new antimicrobial agents are urgently needed. Living organisms are …
are losing efficacy and new antimicrobial agents are urgently needed. Living organisms are …
A review of network-based approaches to drug repositioning
M Lotfi Shahreza, N Ghadiri, SR Mousavi… - Briefings in …, 2018 - academic.oup.com
Experimental drug development is time-consuming, expensive and limited to a relatively
small number of targets. However, recent studies show that repositioning of existing drugs …
small number of targets. However, recent studies show that repositioning of existing drugs …