Best On-Premises Drug Discovery Software of 2026

All-in-One LIMS, ELN, QMS, and DMS Platform Xybion LIMS is an all-inclusive Digital Laboratory system including LIMS, ELN, QMS, and DMS that creates optimized workflows for the unique business needs of all regulated laboratories including research, diagnostics, quality control, stability studies, and more. Xybion LIMS instills consistency, improves data quality, and supports regulatory compliance with a complete laboratory management solution that connects with your operating systems with powerful laboratory information management and analytics.

StarDrop™, a comprehensive suite of integrated software, delivers the best in silico technology within a highly visual interface. StarDrop™, which allows seamless flow between the latest data, predictive modeling, and decision-making regarding the next round or synthesis, improves the speed, efficiency and productivity of the discovery process. A balance of different properties is essential for successful compounds. StarDrop™, which guides you through the multi-parameter optimization challenge, helps you target compounds with the highest chance of success. It also saves you time and resources by allowing you to synthesize fewer compounds and test them less often.

Makya stands out as the pioneering user-centric SaaS platform dedicated to AI-enhanced de novo drug design, particularly emphasizing Multi-Parametric Optimization (MPO). This innovative tool empowers users to create novel and easily synthesize compounds based on a multi-objective framework, achieving unprecedented levels of speed, efficiency, and variety. Makya incorporates a range of generative algorithms tailored to various stages of drug development, from hit discovery to lead optimization; it includes a fine-tuning generator for pinpointing ideal solutions within your specified chemical landscape, a novelty generator designed to explore fresh concepts for re-scaffolding and hit discovery, and a forward generator to create a targeted library of compounds that can be readily synthesized from commercially available starting materials. The recently introduced Makya 3D module significantly improves both the user interface and the scientific capabilities of the platform. With a comprehensive array of 3D modeling functionalities available for both ligand-based and structure-based approaches, Makya 3D allows for the calculation of 3D scores, which can be seamlessly utilized to guide compound generation within the platform. This integration not only enhances the design process but also offers researchers deeper insights into their molecular designs.