Computational chemistry is an essential tool in the pharmaceutical industry. Quantum computing is a fast evolving technology that promises to completely shift the computational capabilities in many areas of chemical research by bringing into reach currently impossible calculations. This perspective illustrates the near-future applicability of quantum computation of molecules to pharmaceutical problems. We briefly summarize and compare the scaling properties of state-of-the-art quantum algorithms and provide novel estimates of the quantum computational cost of simulating progressively larger embedding regions of a pharmaceutically relevant covalent protein-drug complex involving the drug Ibrutinib. Carrying out these calculations requires an error-corrected quantum architecture that we describe. Our estimates showcase that recent developments on quantum phase estimation algorithms have dramatically reduced the quantum resources needed to run fully quantum calculations in active spaces of around 50 orbitals and electrons, from estimated over 1000 years using the Trotterization approach to just a few days with sparse qubitization, painting a picture of fast and exciting progress in this nascent field.

A summary of theoretical and experimental work in the area of low-coordinated compounds of boron and group-14 atoms C–Sn in the last decade is presented. The focus of the account lies on molecules EL₂, E₂L₂ and E₃L₃, which possess dative bonds between one, two or three atoms E and σ-donor ligands L that stabilize the atoms E through L→E donor–acceptor interactions. The interplay between theory and experiment provides detailed insight into the bonding situation of the molecules, which serves as guideline for the synthesis of molecules that possess unusual bonding motifs.

Reduction of an N-heterocyclic carbene (NHC) adduct of SnCl₂, viz. [(IPr)SnCl₂] (IPr = :C{N(Dip)C(H)}₂; Dip = 2,6-diisopropylphenyl), with a magnesium(I) dimer, has afforded the first NHC complex of a row 5 element in its diatomic form, [(IPr)SnSn(IPr)]; a computational analysis of the complex indicates that it comprises a singlet state, doubly bonded tin(0) fragment, :SnSn:, datively bonded by two NHC ligands.