Deyan Wu

TL;DR: It has been demonstrated that a new virtual screening approach with accelerated free energy perturbation-based absolute binding free energy (FEP-ABFE) predictions can reach an unprecedentedly high hit rate, leading to successful identification of 15 potent inhibitors of SARS-CoV-2 main protease (Mpro) from 25 computationally selected drugs under a threshold of Ki = 4 μM.

TL;DR: The aim of this review is to summarize the outstanding progress that has been made by PDE inhibitors as anti-AD agents with encouraging results in preclinical studies and clinical trials.

TL;DR: A Gaussian algorithm-enhanced FEP (GA-FEP) protocol has been developed to enhance the FEP simulation performance, enabling to efficiently carry out the F EP simulations on vanishing the whole ligand and, thus, predict the absolute binding free energies (ABFEs).

TL;DR: The novel scaffolds discovered in the present study can be used for rational design of PDE2A inhibitors with high affinity and lead to discovery of a new compound LHB-8 with a significant improvement of inhibition.

TL;DR: Activities along with its reasonable druglike properties, such as human liver microsomal stability, cytochrome inhibition, hERG inhibition, and pharmacological safety, indicate that 2 is a potential candidate for the treatment of PAH.