1. Extended continuous similarity indices: theory and application for QSAR descriptor selection

   • Anita Rácz
   • Timothy B. Dunn
   • Károly Héberger

   OriginalPaper 15 March 2022 Pages: 157 - 173

   

2. RestraintMaker: a graph-based approach to select distance restraints in free-energy calculations with dual topology

   • Benjamin Ries
   • Salomé Rieder
   • Sereina Riniker

   OriginalPaper Open access 22 March 2022 Pages: 175 - 192

   

3. Structure-based virtual screening workflow to identify antivirals targeting HIV-1 capsid

   • Qinfang Sun
   • Avik Biswas
   • Ronald Levy

   OriginalPaper 09 March 2022 Pages: 193 - 203

   

4. Data-informed reparameterization of modified RNA and the effect of explicit water models: application to pseudouridine and derivatives

   • Nivedita Dutta
   • Indrajit Deb
   • Ansuman Lahiri

   OriginalPaper 26 March 2022 Pages: 205 - 224

   

5. Affinity prediction using deep learning based on SMILES input for D3R grand challenge 4

   • Sangrak Lim
   • Yong Oh Lee
   • Young Jun Kim

   OriginalPaper 22 March 2022 Pages: 225 - 235

   

6. Ligand-based approaches to activity prediction for the early stage of structure–activity–relationship progression

   • Itsuki Maeda
   • Akinori Sato
   • Tomoyuki Miyao

   OriginalPaper 29 March 2022 Pages: 237 - 252

   

7. Comparison of logP and logD correction models trained with public and proprietary data sets

   • Ignacio Aliagas
   • Alberto Gobbi
   • Benjamin D. Sellers

   OriginalPaper 01 April 2022 Pages: 253 - 262