Merging ligand-based and structure-based methods in drug discovery: An overview of combined virtual screening approaches
Virtual screening (VS) is an outstanding cornerstone in the drug discovery pipeline. A variety
of computational approaches, which are generally classified as ligand-based (LB) and …
of computational approaches, which are generally classified as ligand-based (LB) and …
[HTML][HTML] Quantum mechanical-based strategies in drug discovery: Finding the pace to new challenges in drug design
The expansion of the chemical space to tangible libraries containing billions of
synthesizable molecules opens exciting opportunities for drug discovery, but also …
synthesizable molecules opens exciting opportunities for drug discovery, but also …
New trends in virtual screening
Although the literature contains numerous examples of successful virtual screening
campaigns, the field continues to evolve and deal with new challenges. In this special issue …
campaigns, the field continues to evolve and deal with new challenges. In this special issue …
Screening and Biological Evaluation of Soluble Epoxide Hydrolase Inhibitors: Assessing the Role of Hydrophobicity in the Pharmacophore-Guided Search of Novel …
J Vázquez, T Ginex, A Herrero… - Journal of chemical …, 2023 - ACS Publications
The human soluble epoxide hydrolase (sEH) is a bifunctional enzyme that modulates the
levels of regulatory epoxy lipids. The hydrolase activity is carried out by a catalytic triad …
levels of regulatory epoxy lipids. The hydrolase activity is carried out by a catalytic triad …
Assessing the performance of MM/PBSA and MM/GBSA methods. 10. Prediction reliability of binding affinities and binding poses for RNA–ligand complexes
Ribonucleic acid (RNA)–ligand interactions play a pivotal role in a wide spectrum of
biological processes, ranging from protein biosynthesis to cellular reproduction. This …
biological processes, ranging from protein biosynthesis to cellular reproduction. This …
Validation of a field-based ligand screener using a novel benchmarking data set for assessing 3D-based virtual screening methods
I Giangreco, A Mukhopadhyay… - Journal of Chemical …, 2021 - ACS Publications
Ligand-based methods play a crucial role in virtual screening when the 3D structure of the
target is not available. This study discusses the results of a validation study of the CSD field …
target is not available. This study discusses the results of a validation study of the CSD field …
Quantum computing and its promise in Drug Discovery
It is widely accepted that quantum computation and the science of quantum computation
mechanics are excellent tools for drug design and discovery because of their high precision …
mechanics are excellent tools for drug design and discovery because of their high precision …
On the relevance of query definition in the performance of 3D ligand-based virtual screening
Ligand-based virtual screening (LBVS) methods are widely used to explore the vast
chemical space in the search of novel compounds resorting to a variety of properties …
chemical space in the search of novel compounds resorting to a variety of properties …
Towards an Enrichment Optimization Algorithm (EOA)‐based Target Specific Docking Functions for Virtual Screening
Docking‐based virtual screening (VS) is a common starting point in many drug discovery
projects. While ligand‐based approaches may sometimes provide better results, the …
projects. While ligand‐based approaches may sometimes provide better results, the …
Cambridge Structural Database (CSD)–Drug Discovery Through Data Mining & Knowledge‐Based Tools
There are very few knowledge‐based and data‐driven tools, and those that are available
play a very important role in the drug discovery process. The Cambridge Structural …
play a very important role in the drug discovery process. The Cambridge Structural …