Within the realm of drug development, the transition from successful animal trials to human clinical efficacy remains a daunting challenge. While initial outcomes may appear promising in animal studies, ensuring similar effectiveness in humans, especially across specific target tissues, presents a significant obstacle. To address this pressing concern, we introduce a novel generative model tailored to optimize molecules that have demonstrated efficacy in rats for enhanced performance in specific human tissues. Central to our solution is the transformer architecture, enhanced with intricate mechanisms such as molecule self-attention within the encoder and a novel dedicated tissue-specific generator. Intuitively, by learning to generate molecules simultaneously from multiple tissues, the generative model enhances its ability to perform the necessary adaptations from rats to humans. Through rigorous empirical evaluation across various tissues, our model consistently exhibits remarkable efficacy compared to existing methods. We anticipate that this model has the potential to minimize the requirement for lengthy and inconclusive trials, thereby streamlining the drug development process.

In drug development, molecular optimization is a crucial challenge that involves generating novel molecules given a lead molecule as input. The task requires maintaining molecular similarity to the original molecule while simultaneously optimizing multiple chemical attributes. To aid in this process, numerous generative models have been proposed. However, in practical applications, it is crucial for these models not only to generate novel molecules with the above constraints but also to generate molecules that significantly differ from any existing patented compounds. In this work, we present a multi-optimization molecular framework to address this challenge. Our framework trains a model to prioritize both enhanced properties and substantial dissimilarity from patented compounds. By jointly learning continuous representations of optimized and patentable molecules, we ensure that the generated molecules are significantly distant from any patented compounds while improving chemical properties. Through empirical evaluation, we demonstrate the superior performance of our approach compared to state-of-the-art molecular optimization methods both in chemical property optimization and patentability.

Molecular optimization seeks to improve a given molecule's therapeutic profile. It is a key challenge in drug development, but it is difficult due to the constraints of molecular similarity to the original molecule and the size of the chemical space to explore. Numerous works tackled this problem with initial success. Unlike previous works that focus on generating molecules that optimize chemical properties, we focus on the optimization while attempting to "move away" from patented molecules. We present a novel loss function and its utilization in numerous types of molecular optimization algorithms. The loss allows to improve molecular properties while decreasing patent-infringement. We perform empirical evaluation showing superior performance of state-of-the-art models when using the novel loss function. The deployment of the system is underway at the Targeted Drug Delivery and Personalized Medicine labs. It will be utilized to generate targeted carriers of mRNA, providing a new method of drug delivery. The system is also producing non-patented candidates for industrial use, making it a valuable tool in the field of personalized medicine.