We are delighted to introduce infiniSee 7.1 ‘Arke’, another helpful step forward in making the exploration of vast Chemical Spaces faster, clearer, and more intuitive.
With this update, we focused on two central goals: helping users move through ultra-large Chemical Spaces more efficiently and making compound assessment more visual and immediate.
One of the key additions in infiniSee 7.1 is the integration of Multi-Parameter Optimization (MPO) plots directly into the platform. These radar-style plots allow users to assess the properties of a compound at a glance. Different color hues provide an immediate holistic categorization of compound suitability, while hover-over details make it easy to identify which individual parameters do not meet the defined requirements.
MPO plots are not only visual aids; they are also practical decision-making tools. Compounds can be sorted by their MPO score, conveniently bringing the most promising candidates to the top of the table. This makes prioritization faster, more transparent, and easier to communicate.
The color of the MPO plots changes gradually depending on how many of the molecule’s parameters fall outside the desired limits. This visual aid helps users understand at a glance how well the compound fits the desired profile. Parameters that violate the defined thresholds can be identified instantly with a simple hover-over.
The MPO framework is also fully customizable. Users can add any quantitative parameter, define their own desired limits, and create tailored optimization profiles that match their specific project goals. Whether using built-in presets or custom property sets, infiniSee 7.1 turns complex compound tables into clear visual dashboards.
Preset filters based on common drug discovery scenarios can be conveniently selected. These are fully customizable and can be expanded with additional parameters or reduced as needed. Threshold values can be freely defined.
In addition, Analog Hunter benefits from major performance improvements through the optimized SpaceLight algorithm. Searches are now significantly faster, scale efficiently with available CPU threads, and require less memory. This enables even faster exploration of vast Chemical Spaces, including on slim hardware setups, whether directly in the infiniSee GUI or through the corresponding SpaceLight CLI tool.
The optimized version of Analog Hunter (SpaceLight) delivers results 3.2 times faster on average. Seamless scaling with CPU threads leads to a 42% reduction in RAM usage.
With infiniSee 7.1 ‘Arke’, users can search deeper, evaluate compounds more confidently, and move from large-scale exploration to focused decision-making with less friction than ever before.
As always, you will find the full changelog with all additions and augmentations following this link.
Dive into ultra-vast Chemical Spaces and test infiniSee 7.1 ‘Arke’ yourself!