Table of Contents

• Page 4 - Introduction
  Dr. Ewa Gajewska
• Page 6 - Synthetic Automations: A Revolution from Stone Age to Modern Era
  Adapted from Fang, G., Lin, D.-Z. and Liao, K.
• Page 9 - Computational Analysis of Synthetic Planning: Past and Future
  Adapted from Wang, Z., Zhang, W. and Liu, B.
• Page 12 - Synergy Between Expert and Machine-Learning Approaches Allows for Improved Retrosynthetic Planning
  Adapted from Badowski T., et al .
• Page 15 - Computer-Assisted Design of Sustainable Syntheses of Pharmaceuticals and Agrochemicals from Industrial Wastes.
  Adapted from Le Pogam, P., et al .
• Page 18 - Artificial-Intelligence-Driven Organic Synthesis— En Route towards Autonomous Synthesis?
  Adapted from Empel, C. and Koenigs, RM
• Page 21 - Unlocking the Chemistry of Tomorrow with Computer-Aided Synthesis Planning
  Interview with Professor Tim Cernak

Introduction
by Dr. Ewa Gajewska

In the rapidly evolving landscape of scientific and industrial advancements, the quest for innovation is unending. As industries strive to create novel products and processes, two critical considerations emerge: safeguarding intellectual property (IP) and embracing sustainable practices. Within this dynamic context, the integration of computer-aided synthesis design (CASD) has emerged as a powerful tool for innovation.

Here we include several articles that delve into the synergy between cutting-edge CASD techniques and advancing innovation while fostering environmentally conscious practices. This eBook provides an overview of computer-aided synthesis design, past and present, along with examples of breakthrough developments and applications that align with sustainability and show how CASD, by leveraging advanced algorithms, data-driven insights, and predictive modeling, empowers researchers to streamline the design and optimization of chemical synthesis processes.

We also aim to shed light on the pivotal role CASD plays in promoting green chemistry—a discipline dedicated to minimizing the environmental impact of chemical processes. This eBook underscores how CASD can assist in the identification of environmentally benign reaction pathways, reduction of waste generation, and optimization of resource utilization. By embracing CASD as a green chemistry support tool, industries can not only enhance their sustainability profile but also contribute to a more ecologically balanced world.

Industrial processes often result in significant waste generation, contributing to pollution, landfills, and resource wastage. Traditional methods of waste management involve disposal or incineration, both of which have negative environmental consequences. However, the concept of a circular economy, where waste is considered a resource, is gaining traction. CASD plays a pivotal role in enabling this transition by facilitating the conversion of waste into valuable products, thereby reducing the demand for virgin resources. This is accomplished by combining the power of computer-aided design (CAD), computational chemistry, and sustainability metrics to guide researchers and engineers in designing eco-friendly synthesis processes that reduce waste generation and environmental impact.

In addition, we include several articles that address the evolution of computer-aided synthesis design and consider its future integration with automated synthesis. The future of automated synthesis holds immense promise, driven by advances in technology, artificial intelligence, and sustainability concerns. As we look ahead, several trends and developments are likely to shape the landscape of automated synthesis. The integration of artificial intelligence (AI) and machine learning (ML) techniques will play a pivotal role in automated synthesis. These technologies can analyze vast amounts of data, predict reaction outcomes, optimize reaction conditions, and propose novel synthesis routes. AI-driven systems can learn from both successful and failed reactions, leading to more efficient and innovative processes. Laboratories equipped with robotic systems and automated instruments allow researchers to conduct a large number of experiments simultaneously and will handle various tasks such as sample preparation, reagent addition, and data collection, freeing up researchers’ time for more complex and creative tasks.

The future of chemical synthesis is marked by the integration of cutting-edge technologies, sustainability-driven approaches, and increased efficiency. As automation continues to revolutionize the field of chemistry, researchers and industries can anticipate a more streamlined, innovative, and environmentally conscious approach to chemical synthesis. When taking a holistic, ecological approach, Computer-Aided Sustainable Synthesis Design (CASSD) is positioned as a powerful tool that synergizes innovation and sustainability. Its application in transforming industrial waste into valuable products aligns with the principles of a circular economy and paves the way for a greener, more efficient future. As industries continue to adopt CASSD practices, we can anticipate a significant reduction in waste generation, energy consumption, and environmental impact, driving us closer to a truly sustainable industrial landscape.

Dr. Ewa Gajewska
Head of Product Management
SYNTHIA™ Retrosynthesis Software, Digital Chemistry