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.…
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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…
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Multi-reference strategy

This image shows a successful small-molecule alignment using a multi-reference strategy on a set of D2/D4 inhibitors. As it can be observed, using two references on a set of 41 D2/D4 inhibitors with different chemical structures, the number of compounds properly superposed significantly increases (Fig. C and F) in comparison to the results obtained using…
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