Journal of computer-aided molecular design
Dec 19, 2025
Hit-to-lead (H2L) optimization is a critical stage in small-molecule drug discovery, where efficient exploration of chemical space is required to identify promising lead compounds. Conventional H2L workflows rely on iterative synthesis and experiment...
To assess whether the timing of post-operative Phosphodiesterase Inhibitor (PDE5i) therapy after Robot-Assisted Radical Prostatectomy (RARP) is associated with a change in early erectile function (EF) outcomes, continence or safety outcomes. Data wer...
We present two approaches for the computation of hydrogen bond acceptor strengths, one by machine-learning and one by a composite quantum-mechanical protocol, both based on the well-established pK scale and dataset. The QM calculations after a necess...
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