The lead optimization stage of a drug discovery program generally involves the design, synthesis and assaying of hundreds to thousands of compounds. The design phase is usually carried out via…
Self-assembly and molecular recognition are critical processes both in life and material sciences. They usually depend on strong, directional non-covalent interactions to gain specificity and to make long-range organization possible.…
Halide salts facilitate the oxidative addition of organic halides to Pd(0). This phenomenon originates from a combina-tion of anionic, cationic and Pd-Pd cooperative effects. Exhaustive computational exploration at the DFT…
Structure-function relation is a 155 year old concept to explain the dependence of biological activity of a drug molecule on its structure put forward by Crum-Brown and Fraser*. Similar line…
Identifying synthetic routes for molecules of interest is a crucial step when discovering new drugs or materials. To find synthetic routes, we can use computer-assisted synthesis planning using expansion policy…
Enhancing lifetime is a vital aspect in battery design and development. Lifetime evaluation requires prolonged cycling experiments. Early prediction of battery cell ageing can accelerate the development timeline as well…