Docking covalent targets for drug discovery: stimulating the computer-aided drug design community of possible pitfalls and erroneous practices
AQK Oyedele, AT Ogunlana, ID Boyenle… - Molecular Diversity, 2023 - Springer
The continuous approval of covalent drugs in recent years for the treatment of diseases has
led to an increased search for covalent agents by medicinal chemists and computational …
led to an increased search for covalent agents by medicinal chemists and computational …
Covalent docking in drug discovery: scope and limitations
A Scarpino, GG Ferenczy… - Current Pharmaceutical …, 2020 - ingentaconnect.com
Drug discovery efforts for new covalent inhibitors have drastically increased in the last few
years. The binding mechanism of covalent compounds entails the formation of a chemical …
years. The binding mechanism of covalent compounds entails the formation of a chemical …
Molecular docking for drug discovery and development: a widely used approach but far from perfect
G Wang, W Zhu - Future Medicinal Chemistry, 2016 - Taylor & Francis
It is usually the first step to find active compounds from existing chemicals for a drug
discovery and development project. Although many pharmaceutical companies have their …
discovery and development project. Although many pharmaceutical companies have their …
DOCKTITE A Highly Versatile Step-by-Step Workflow for Covalent Docking and Virtual Screening in the Molecular Operating Environment
C Scholz, S Knorr, K Hamacher… - Journal of chemical …, 2015 - ACS Publications
The formation of a covalent bond with the target is essential for a number of successful
drugs, yet tools for covalent docking without significant restrictions regarding warhead or …
drugs, yet tools for covalent docking without significant restrictions regarding warhead or …
Relevance of molecular docking studies in drug designing
R Jakhar, M Dangi, A Khichi… - Current …, 2020 - ingentaconnect.com
Molecular Docking is used to positioning the computer-generated 3D structure of small
ligands into a receptor structure in a variety of orientations, conformations and positions …
ligands into a receptor structure in a variety of orientations, conformations and positions …
Two-step covalent docking with attracting cavities
M Goullieux, V Zoete, UF Röhrig - Journal of Chemical …, 2023 - ACS Publications
Due to their various advantages, interest in the development of covalent drugs has been
renewed in the past few years. It is therefore important to accurately describe and predict …
renewed in the past few years. It is therefore important to accurately describe and predict …
Molecular docking: shifting paradigms in drug discovery
L Pinzi, G Rastelli - International journal of molecular sciences, 2019 - mdpi.com
Molecular docking is an established in silico structure-based method widely used in drug
discovery. Docking enables the identification of novel compounds of therapeutic interest …
discovery. Docking enables the identification of novel compounds of therapeutic interest …
Molecular docking–useful tool in drug discovery
A Bagal, T Borkar, T Ghige, A Kulkarni, A Kumbhar… - 2022 - indianjournals.com
Molecular docking has been widely employed as a fast and inexpensive technique in past
decades, both in academic and industrial setting. Although this discipline has now had …
decades, both in academic and industrial setting. Although this discipline has now had …
Challenges and advances in computational docking: 2009 in review
E Yuriev, M Agostino… - Journal of Molecular …, 2011 - Wiley Online Library
Docking is a computational technique that places a small molecule (ligand) in the binding
site of its macromolecular target (receptor) and estimates its binding affinity. This review …
site of its macromolecular target (receptor) and estimates its binding affinity. This review …
Consensus docking in drug discovery
G Poli, T Tuccinardi - Current Bioactive Compounds, 2020 - ingentaconnect.com
Background: Molecular docking is probably the most popular and profitable approach in
computer-aided drug design, being the staple technique for predicting the binding mode of …
computer-aided drug design, being the staple technique for predicting the binding mode of …
相关搜索
- drug discovery molecular docking
- drug discovery covalent targets
- merits and pitfalls covalent docking
- drug discovery merits and pitfalls
- virtual screening covalent docking
- drug discovery useful tool
- scope and limitations covalent docking
- operating environment covalent docking
- drug discovery shifting paradigms
- drug discovery scope and limitations
- drug discovery covalent docking
- drug discovery consensus docking