The EuroQSAR Symposia have been taking place since 1973 and constitute major scientific events in the field of computational drug design, with further applications in agricultural and environmental sciences. The 21st EuroQSAR 2016 symposium, entitled “Where Molecular Simulations Meet Drug Discovery” to highlight the importance of atomistic and molecular simulations in drug discovery, will take place from September 4-8, 2016 in Verona, Italy.