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Journal of Computer-Aided Molecular Design|September 12, 2020
An online repository of solvation thermodynamic and structural maps of SARS-CoV-2 targetsBrian Olson, Anthony Cruz, Lieyang Chen, et al.Journal of Computer-Aided Molecular Design|September 23, 2020
ProIn-Fuse: improved and robust prediction of proinflammatory peptides by fusing of multiple feature representationsMst Shamima Khatun, Md Mehedi Hasan, Watshara Shoombuatong, et al.Journal of Computer-Aided Molecular Design|October 17, 2020
Application of target repositioning and in silico screening to exploit fatty acid binding proteins (FABPs) from Echinococcus multilocularis as possible drug targetsJulián A Bélgamo, Lucas N Alberca, Jorge L Pórfido, et al.Journal of Computer-Aided Molecular Design|October 10, 2020
Experimental characterization of the association of β-cyclodextrin and eight novel cyclodextrin derivatives with two guest compoundsK Kellett, D R Slochower, M Schauperl, et al.Journal of Computer-Aided Molecular Design|January 4, 2021
SAMPL7 blind predictions using nonequilibrium alchemical approachesPiero Procacci, Guido GuarnieriJournal of Computer-Aided Molecular Design|June 18, 2021
Progress on open chemoinformatic tools for expanding and exploring the chemical spaceJosé L Medina-Franco, Norberto Sánchez-Cruz, Edgar López-López, et al.Journal of Computer-Aided Molecular Design|July 12, 2021
Multiple linear regression models for predicting the n‑octanol/water partition coefficients in the SAMPL7 blind challengeKenneth Lopez, Silvana Pinheiro, William J ZamoraJournal of Computer-Aided Molecular Design|July 10, 2021
Prediction of n-octanol/water partition coefficients and acidity constants (pKa) in the SAMPL7 blind challenge with the IEFPCM-MST modelAntonio Viayna, Silvana Pinheiro, Carles Curutchet, et al.Journal of Computer-Aided Molecular Design|October 5, 2020
DeepCOMO: from structure-activity relationship diagnostics to generative molecular design using the compound optimization monitor methodologyDimitar Yonchev, Jürgen BajorathJournal of Computer-Aided Molecular Design|October 9, 2020
Combining fragment docking with graph theory to improve ligand docking for homology model structuresSara Sarfaraz, Iqra Muneer, Haiyan LiuPageof 265