Electrochemical production of H₂O₂ is more benign and affordable than the conventional route, yet its adoption requires the discovery of robust, cost‐effective catalysts. DFT‐based models lead to conspicuous breakthroughs but had some known limitations, for instance the poor description of molecules with certain chemical bonds. Here, the errors in H₂O₂ and O₂ displayed by various GGAs, meta‐GGAs and hybrids were assessed and semi empirically corrected. The errors in O₂ with respect to experiments were in the range of −0.95 to −0.22 eV, whereas those in H₂O₂ spanned from −0.53 to −0.04 eV. Thus, single and double O−O bonds were poorly described in general, and the errors were nearly twice as negative for double bonds. Furthermore, these errors introduced large deviations in the predictions of free energies for O₂ reduction to H₂O₂, and the equilibrium potentials and optimal adsorption energies of *OOH could either be sizably overestimated or underestimated.

Activin-like kinase 5 (ALK-5) is involved in the physiopathology of several conditions, such as pancreatic carcinoma, cervical cancer and liver hepatoma. Cellular events that are landmarks of tumorigenesis, such as loss of cell polarity and acquisition of motile properties and mesenchymal phenotype, are associated to deregulated ALK-5 signaling. ALK-5 inhibitors, such as SB505154, GW6604, SD208, and LY2157299, have recently been reported to inhibit ALK-5 autophosphorylation and induce the transcription of matrix genes. Due to their ability to impair cell migration, invasion and metastasis, ALK-5 inhibitors have been explored as worthwhile hits as anticancer agents. This work reports the development of a structure-based virtual screening (SBVS) protocol aimed to prospect promising hits for further studies as novel ALK-5 inhibitors. From a lead-like subset of purchasable compounds, five molecules were identified as putative ALK-5 inhibitors. In addition, molecular dynamics and binding free energy calculations combined with pharmacokinetics and toxicity profiling demonstrated the suitability of these compounds to be further investigated as novel ALK-5 inhibitors.

Over the last centuries, there were many important discoveries in medicine that were crucial for gaining a better understanding of several physiological processes. Molecular modelling techniques are powerful tools that have been successfully used to analyse and interface medicinal chemistry studies with electrochemical experimental results. This special combination can help to comprehend medicinal chemistry problems, such as predicting biological activity and understanding drug action mechanisms. Electrochemistry has provided better comprehension of biological reactions and, as a result of many technological improvements, the combination of electrochemical techniques and biosensors has become an appealing choice for pharmaceutical and biomedical analyses. Therefore, this review will briefly outline the present scope and future advances related to the integration of electrochemical and medicinal chemistry approaches based on various applications from recent studies.