… Herein we present the algorithm and performance assessment … of drug-like small molecules
originating from the Protein … (481 molecules) were used to validate iCon's performance in the …

… measure to assess diversity of performance with a constraint on specificity. Rather than relying
… We find that performance diversity of compound sets is relatively stable across a range of …

… metadata, from organization, participation, results and post-contest evaluation of CASMI
2016 through to perspectives for future contests and small molecule annotation/identification. …

… Relevant tools need to be developed for early DDI assessment of mAbs or ADCs with small
molecules and other biologics for predicting clinical risk. Additionally, it is anticipated that …

… and XGB models to have good performance during the 10-fold … molecular properties that
are the most influential for mutagenicity prediction when combined with chemical molecular …

… relative to other commonly used small molecule force fields (eg… across performance
benchmarks that assess small molecule … made to both the small molecule and protein force field …

… This publication (Part 1) covers the recommendations for small molecules, peptides and
small molecule biomarkers using LCMS. Part 2 (biotherapeutics, biomarkers and …

A rapid and reliable evaluation of the aqueous solubility of small molecules is a hot topic for
the scientific community and represents a field of particular interest in drug discovery. In fact, …

… liver injury (DILI) caused by small molecules identified as benchmarks by the IQ consortium.
The … A computational economic value analysis suggests that with this performance the Liver-…

… biases, we also tested the performance of the three conformational generation methods in
… Performance of the conformational search methods To assess the performance of FFBM …