Chemistry42: An AI-based platform for de novo molecular design

Abstract: Chemistry42 is a software platform for de novo small molecule design that integrates Artificial Intelligence (AI) techniques with computational and medicinal chemistry methods. Chemistry42 is unique in its ability to generate novel molecular structures with predefined properties validated through in vitro and in vivo studies. Keywords: generative chemistry, target identification, deep learning, reinforcement learning, drug discovery, de novo drug design Introduction Deep Learning (DL) has proven to be very effective in speech and image recognition. This is because DL-based architectures are uniquely suited for the automatic identification of patterns within complex, nonlinear data sets without the need for manual feature engineering. DL methods have successfully overcome limitations inherent in the standard techniques used for small molecule design (Chen et al. 2018; Vanhaelen, Lin, and Zhavoronkov 2020; Yang et al. 2019) which offers exciting possibilities for the development of new methods that efficiently explore uncharted chemical space.