ArticleJournal of computer-aided molecular design2012
Molecular simulation methods in drug discovery: a prospective outlook.
Article in Journal of computer-aided molecular design, 2012. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
What it found
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Who cites it
5 citing papers in PubMed.
- Identification of 1, 2, 4-Triazine and Its Derivatives Against Lanosterol 14-Demethylase (CYP51) Property ofFrontiers in medical technology · 2022Article
- Molecular Simulation Elaborating the Mechanism of 1β-Hydroxy Alantolactone Inhibiting Ubiquitin-Conjugating Enzyme UbcH5s.Scientific reports · 2020Article
- Docking-undocking combination applied to the D3R Grand Challenge 2015.Journal of computer-aided molecular design · 2016Article
- Multiscale approach to investigate self-assembly of telodendrimer based nanocarriers for anticancer drug delivery.Langmuir : the ACS journal of surfaces and colloids · 2015Article
- Enhanced Monte Carlo Sampling through Replica Exchange with Solute Tempering.Journal of chemical theory and computation · 2014Article
Corrections and comments
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Authors and funding
2 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Over the last decades, molecular simulations have spread through the drug discovery arena. This trend is expected to continue in the foreseeable future thanks to increased performance and the positive impact they can exert on productivity. In this article we highlight three aspects of molecular modelling for which we expect significant improvements over the next 25 years. Increased computational resources, faster algorithms and novel methods to sample rare events will provide a better handle on target flexibility and its relation with ligand binding. More accurate target druggability predictions will improve the success, but also broaden the scope of target-based drug discovery strategies. Finally, the use of higher levels of theory will increase the accuracy of protein-ligand binding affinity predictions, resulting in better hit identification success rates as well as more efficient lead optimization processes.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.