Avoiding conformational sampling speeds up the hit identification process considerably as well as produces some of the most accurate affinity predictions to date. In CASF-2016 and CSAR benchmarks and case studies, our tool consistently performs best in scoring power, ranking power, and screening power. With our novel Ultra-Fast Screening approach (UFS), we can furthermore screen compounds several orders of magnitude faster than any current software we came across.
Our iGen module takes advantage of the accuracy and speed of our proprietary methods, making the exploration of a much more vast drug-like chemical space feasible thereby leading to generation of a higher amount of hits that can be chosen based on synthetic accessibility. iGen has the capacity to produce valid SMILES at 90.0 %, valid molecules at 87.4 %, with compound uniqueness at over 99.0 % and a speed of around 2000 SMILES per second on a single NVIDIA A100 node. If one reduces the speed and does not produce compounds in batches, valid SMILES increase to 98.4 %, valid molecules 95.9 % while uniqueness remains the same.
The research team has many years of molecular modeling experience, and are at the forefront of current drug discovery trends, lecturing on the topic of physical and molecular chemistry at university.
