1. DeepCOMO: from structure-activity relationship diagnostics to generative molecular design using the compound optimization monitor methodology

   • Dimitar Yonchev
   • Jürgen Bajorath

   Perspective Open access 05 October 2020 Pages: 1207 - 1218

   

2. An online repository of solvation thermodynamic and structural maps of SARS-CoV-2 targets

   • Brian Olson
   • Anthony Cruz
   • Tom Kurtzman

   OriginalPaper 12 September 2020 Pages: 1219 - 1228

   

3. ProIn-Fuse: improved and robust prediction of proinflammatory peptides by fusing of multiple feature representations

   • Mst. Shamima Khatun
   • Md. Mehedi Hasan
   • Hiroyuki Kurata

   OriginalPaper 23 September 2020 Pages: 1229 - 1236

   

4. Combining fragment docking with graph theory to improve ligand docking for homology model structures

   • Sara Sarfaraz
   • Iqra Muneer
   • Haiyan Liu

   OriginalPaper 09 October 2020 Pages: 1237 - 1259

   

5. Interactions of GF-17 derived from LL-37 antimicrobial peptide with bacterial membranes: a molecular dynamics simulation study

   • Hossein Aghazadeh
   • Mokhtar Ganjali Koli
   • Kamran Pooshang Bagheri

   OriginalPaper 03 October 2020 Pages: 1261 - 1273

   

6. Application of target repositioning and in silico screening to exploit fatty acid binding proteins (FABPs) from Echinococcus multilocularis as possible drug targets

   • Julián A. Bélgamo
   • Lucas N. Alberca
   • Gisela R. Franchini

   OriginalPaper 17 October 2020 Pages: 1275 - 1288

   

7. Mutation-mediated influences on binding of anaplastic lymphoma kinase to crizotinib decoded by multiple replica Gaussian accelerated molecular dynamics

   • Jianzhong Chen
   • Wei Wang
   • Baohua Yin

   OriginalPaper 19 October 2020 Pages: 1289 - 1305