AI is a viable alternative to high throughput screening: a 318-target study

: High throughput screening (HTS) is routinely used to identify bioactive small molecules. This requires physical compounds, which limits coverage of accessible chemical space. Computational approaches combined with vast on-demand chemical libraries can access far greater chemical space, provided that the predictive accuracy is sufficient to identify useful molecules. Through the largest and most diverse virtual HTS campaign reported to date, comprising 318 individual projects, we demonstrate that our AtomNet® convolutional neural network successfully finds novel hits across every major therapeutic area and protein class. We address historical limitations of computational screening by demonstrating success for target proteins without known binders, high-quality X-ray crystal structures, or manual cherry-picking of compounds. We show that the molecules selected by the AtomNet® model are novel drug-like scaffolds rather than minor modifications to known bioactive compounds. Our empirical results suggest that computational methods can substantially replace HTS as the first step of small-molecule drug discovery

Aqueous solution discharge of cylindrical lithium-ion cells

The development of mass-market electric vehicles (EVs) using lithium-ion batteries (LIBs) is helping to propel growth in LIB usage, but end-of-life strategies for LIBs are not well developed. An important aspect of waste LIB processing is the stabilisation of such high energy-density devices, and energy discharge is an obvious way to achieve this. Salt-water electrochemical discharge is often mentioned as the initial step in many LIB recycling studies, but the details of the process itself have not often been mentioned. This study presents systematic discharge characteristics of different saline and basic solutions using identical, fully charged LIB cells. A total of 26 different ionic solutes with sodium (Na+), potassium (K+), and ammonium (NH4+) cations have been tested here using a fixed weight percentage concentration. An evaluation of possible reactions has also been carried out here. The results show good discharge for many of the salts, without significant damaging visual corrosion. The halide salts (Cl−, Br−, and I−) show rapid corrosion of the positive terminal, as does sodium thiosulphate (Na2S2O3), and the solution penetrates the cell can. Mildly acidic solutions do not appear to cause significant damage to the cell can. The most alkaline solutions (NaOH and K3PO4) appear to penetrate the cell without any clear visual damage at the terminals. Depending on what is desired by the discharge (i.e. complete cell destruction and stabilisation or potential re-use or materials recovery), discharge of individual Li-ion cells using aqueous solutions holds clear promise for scaled-up and safe industrial processes