Antoine Daina

TL;DR: The new SwissADME web tool is presented that gives free access to a pool of fast yet robust predictive models for physicochemical properties, pharmacokinetics, drug-likeness and medicinal chemistry friendliness, among which in-house proficient methods such as the BOILED-Egg, iLOGP and Bioavailability Radar are presented.

TL;DR: The 2019 version of SwissTargetPrediction is described, which represents a major update in terms of underlying data, backend and web interface, and high levels of predictive performance were maintained despite more extended biological and chemical spaces to be explored.

TL;DR: The Brain Or IntestinaL EstimateD permeation method (BOILED‐Egg) is proposed as an accurate predictive model that works by computing the lipophilicity and polarity of small molecules.

TL;DR: SwissTargetPrediction is introduced, a web server to accurately predict the targets of bioactive molecules based on a combination of 2D and 3D similarity measures with known ligands, which can be carried out in five different organisms.

TL;DR: A physics-based approach is presented that shows a strong linear correlation between the computed solvation free energy in implicit solvents and the experimental log Po/w on a cleansed data set of more than 17,500 molecules.