Repurposing old drugs to fight multidrug resistant cancers
Overcoming multidrug resistance represents a major challenge for cancer treatment. In the
search for new chemotherapeutics to treat malignant diseases, drug repurposing gained a …
search for new chemotherapeutics to treat malignant diseases, drug repurposing gained a …
The role of water molecules in computational drug design
S de Beer, NPE Vermeulen… - Current topics in …, 2010 - ingentaconnect.com
Although water molecules are small and only consist of two different atom types, they play
various roles in cellular systems. This review discusses their influence on the binding …
various roles in cellular systems. This review discusses their influence on the binding …
Classification of water molecules in protein binding sites
C Barillari, J Taylor, R Viner… - Journal of the American …, 2007 - ACS Publications
Water molecules play a crucial role in mediating the interaction between a ligand and a
macromolecular receptor. An understanding of the nature and role of each water molecule in …
macromolecular receptor. An understanding of the nature and role of each water molecule in …
Rapid and accurate prediction and scoring of water molecules in protein binding sites
Water plays a critical role in ligand-protein interactions. However, it is still challenging to
predict accurately not only where water molecules prefer to bind, but also which of those …
predict accurately not only where water molecules prefer to bind, but also which of those …
Open challenges in structure-based virtual screening: Receptor modeling, target flexibility consideration and active site water molecules description
F Spyrakis, CN Cavasotto - Archives of biochemistry and biophysics, 2015 - Elsevier
Abstract Structure-based virtual screening is currently an established tool in drug lead
discovery projects. Although in the last years the field saw an impressive progress in terms …
discovery projects. Although in the last years the field saw an impressive progress in terms …
Ligand− protein docking with water molecules
BC Roberts, RL Mancera - Journal of chemical information and …, 2008 - ACS Publications
The presence of water molecules plays an important role in the accuracy of ligand− protein
docking predictions. Comprehensive docking simulations have been performed on a large …
docking predictions. Comprehensive docking simulations have been performed on a large …
Computational approaches for fragment-based and de novo design
K Loving, I Alberts, W Sherman - Current topics in medicinal …, 2010 - ingentaconnect.com
Fragment-based and de novo design strategies have been used in drug discovery for years.
The methodologies for these strategies are typically discussed separately, yet the …
The methodologies for these strategies are typically discussed separately, yet the …
Accounting for water molecules in drug design
SE Wong, FC Lightstone - Expert opinion on drug discovery, 2011 - Taylor & Francis
Importance of the field: Water molecules often appear around ligands in protein crystal
structures. Reliable prediction of the effects of water on ligand binding remains a challenge …
structures. Reliable prediction of the effects of water on ligand binding remains a challenge …
Optimisation of pharmacotherapy in psychiatry through therapeutic drug monitoring, molecular brain imaging and pharmacogenetic tests: Focus on antipsychotics
Background For psychotic disorders (ie schizophrenia), pharmacotherapy plays a key role in
controlling acute and long-term symptoms. To find the optimal individual dose and dosage …
controlling acute and long-term symptoms. To find the optimal individual dose and dosage …
Ligand− protein cross-docking with water molecules
R Thilagavathi, RL Mancera - Journal of chemical information and …, 2010 - ACS Publications
The accuracy of ligand− protein docking may be affected by the presence of water
molecules on the surface of the protein. Cross-docking simulations have been performed on …
molecules on the surface of the protein. Cross-docking simulations have been performed on …