Improving small molecule force fields by identifying and characterizing small molecules with inconsistent parameters Jordan N. EhrmanVictoria T. LimDavid L. Mobley OriginalPaper 28 January 2021 Pages: 271 - 284
Evaluation of multi-target deep neural network models for compound potency prediction under increasingly challenging test conditions Raquel Rodríguez-PérezJürgen Bajorath OriginalPaper Open access 17 February 2021 Pages: 285 - 295
A computer-aided approach to identify novel Leishmania major protein disulfide isomerase inhibitors for treatment of leishmaniasis Noureddine Ben KhalafSusie PhamValeria Pittalà OriginalPaper 22 February 2021 Pages: 297 - 314
IRC-Fuse: improved and robust prediction of redox-sensitive cysteine by fusing of multiple feature representations Md Mehedi HasanMd Ashad AlamHiroyuki Kurata OriginalPaper 04 January 2021 Pages: 315 - 323
In silico and in vitro anti-AChE activity investigations of constituents from Mytragyna speciosa for Alzheimer’s disease treatment Wansiri InnokAsadhawut HiranratPanita Kongsune OriginalPaper 13 January 2021 Pages: 325 - 336
Structure-based identification of inhibitors disrupting the CD2–CD58 interactions Neha TripathiLaurence LeherteAdèle D. Laurent OriginalPaper 03 February 2021 Pages: 337 - 353
Peptide nucleic acid Hoogsteen strand linker design for major groove recognition of DNA thymine bases Christopher M. TophamJeremy C. Smith OriginalPaper 24 February 2021 Pages: 355 - 369
Outliers in SAR and QSAR: 3. Importance of considering the role of water molecules in protein–ligand interactions and quantitative structure–activity relationship studies Ki Hwan Kim OriginalPaper 13 March 2021 Pages: 371 - 396