Blog

PharmScreen field-based alignment outperforms traditional solutions

PharmScreen field-based alignment outperforms traditional solutions by taking into account relevant ligand characteristics related with ligand-receptor interaction.PharmScreen superior alignment allows finding better leads in a drug discovery project. In this figure, we can see how two cdk2 inhibitors are aligned by PharmScreen in comparison with traditional shape-based tools. The hydrophobic fields of the two ligands…
Read more

User experience for life sciences

Using scientific software can be frustrating and time-consuming if user experience has not been taken into account, resulting in less productive research. In order to help the life science community several companies from the Pistoia Alliance, Inc., including Pharmacelera, joined forces in a group of UX experts working in life sciences and launched a project…
Read more

Quantum-mechanical descriptors

Does the accuracy of quantum-mechanical (QM) descriptors at density functional theory (DFT) level justify its computational requirements for molecular superposition? In this graph, we compare the results obtained with DFT (B3LYP) with semi-empirical (RM1) methods (less computing requirements) using the same hydrophobic descriptors in both cases. The two methods show comparable results, except for HIV.…
Read more

Pharmacelera in BIO San Diego

Pharmacelera is going to attend BIO International Convention this June in San Diego. Don’t miss the opportunity to meet us and know more about PharmScreen, our ligand-based virtual screening tool! Find leads with higher chemical diversity through the usage of our unique accurate molecular models based on proprietary 3D hydrophobic fields. We offer a flexible…
Read more