TY - JOUR AU - Krstajic, D. PY - 2019 DA - 2019// TI - Missed opportunities in large scale comparison of QSAR and conformal prediction methods and their applications in drug discovery JO - J Cheminform UR - https://doi.org/10.1186/s13321-019-0387-y DO - 10.1186/s13321-019-0387-y ID - Krstajic2019 ER - TY - JOUR AU - Bosc, N. AU - Atkinson, F. AU - Felix, E. PY - 2019 DA - 2019// TI - Large scale comparison of QSAR and conformal prediction methods and their applications in drug discovery JO - J Cheminform UR - https://doi.org/10.1186/s13321-018-0325-4 DO - 10.1186/s13321-018-0325-4 ID - Bosc2019 ER - TY - STD TI - Cortés-Ciriano I, Bender A (2019) Concepts and applications of conformal prediction in computational drug discovery. arXiv:190803569 [cs, q-bio] UR - http://arxiv.org/abs/190803569 ID - ref3 ER - TY - JOUR AU - Mendez, D. AU - Gaulton, A. AU - Bento, A. P. PY - 2019 DA - 2019// TI - ChEMBL: towards direct deposition of bioassay data JO - Nucleic Acids Res VL - 47 UR - https://doi.org/10.1093/nar/gky1075 DO - 10.1093/nar/gky1075 ID - Mendez2019 ER - TY - JOUR AU - Cortés-Ciriano, I. AU - Firth, N. C. AU - Bender, A. AU - Watson, O. PY - 2018 DA - 2018// TI - Discovering highly potent molecules from an initial set of inactives using iterative screening JO - J Chem Inf Model VL - 58 UR - https://doi.org/10.1021/acs.jcim.8b00376 DO - 10.1021/acs.jcim.8b00376 ID - Cortés-Ciriano2018 ER - TY - JOUR AU - Cortés-Ciriano, I. AU - Bender, A. PY - 2019 DA - 2019// TI - KekuleScope: prediction of cancer cell line sensitivity and compound potency using convolutional neural networks trained on compound images JO - J Cheminform UR - https://doi.org/10.1186/s13321-019-0364-5 DO - 10.1186/s13321-019-0364-5 ID - Cortés-Ciriano2019 ER -