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: challenges, advances and its use in drug discovery perspective
S Saikia, M Bordoloi - Current drug targets, 2019 - ingentaconnect.com
Molecular docking is a process through which small molecules are docked into the
macromolecular structures for scoring its complementary values at the binding sites. It is a …
macromolecular structures for scoring its complementary values at the binding sites. It is a …
Structural basis for strychnine activation of human bitter taste receptor TAS2R46
W Xu, L Wu, S Liu, X Liu, X Cao, C Zhou, J Zhang, Y Fu… - Science, 2022 - science.org
Taste sensing is a sophisticated chemosensory process, and bitter taste perception is
mediated by type 2 taste receptors (TAS2Rs), or class TG protein–coupled receptors …
mediated by type 2 taste receptors (TAS2Rs), or class TG protein–coupled receptors …
DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model
While significant advances have been made in predicting static protein structures, the
inherent dynamics of proteins, modulated by ligands, are crucial for understanding protein …
inherent dynamics of proteins, modulated by ligands, are crucial for understanding protein …
Protein and ligand preparation: parameters, protocols, and influence on virtual screening enrichments
G Madhavi Sastry, M Adzhigirey, T Day… - Journal of computer …, 2013 - Springer
Abstract Structure-based virtual screening plays an important role in drug discovery and
complements other screening approaches. In general, protein crystal structures are …
complements other screening approaches. In general, protein crystal structures are …
Fragment‐based drug discovery—the importance of high‐quality molecule libraries
M Bon, A Bilsland, J Bower, K McAulay - Molecular Oncology, 2022 - Wiley Online Library
Fragment‐based drug discovery (FBDD) is now established as a complementary approach
to high‐throughput screening (HTS). Contrary to HTS, where large libraries of drug‐like …
to high‐throughput screening (HTS). Contrary to HTS, where large libraries of drug‐like …
Using Data Science for Mechanistic Insights and Selectivity Predictions in a Non-Natural Biocatalytic Reaction
HD Clements, AR Flynn, BT Nicholls… - Journal of the …, 2023 - ACS Publications
The study of non-natural biocatalytic transformations relies heavily on empirical methods,
such as directed evolution, for identifying improved variants. Although exceptionally …
such as directed evolution, for identifying improved variants. Although exceptionally …
[HTML][HTML] An update on Drug Repurposing: Re-written saga of the drug's fate
Drug repurposing is an unconventional drug discovery approach to explore new therapeutic
benefits of existing, shelved and the drugs in clinical trials. This approach is currently …
benefits of existing, shelved and the drugs in clinical trials. This approach is currently …
Rational approaches to improving selectivity in drug design
Appropriate tuning of binding selectivity is a primary objective in the discovery and
optimization of a compound on the path toward developing a drug. The environment in …
optimization of a compound on the path toward developing a drug. The environment in …
Principles and overview of sampling methods for modeling macromolecular structure and dynamics
T Maximova, R Moffatt, B Ma, R Nussinov… - PLoS computational …, 2016 - journals.plos.org
Investigation of macromolecular structure and dynamics is fundamental to understanding
how macromolecules carry out their functions in the cell. Significant advances have been …
how macromolecules carry out their functions in the cell. Significant advances have been …