1. TeM-DTBA: time-efficient drug target binding affinity prediction using multiple modalities with Lasso feature selection

   • Tanya Liyaqat
   • Tanvir Ahmad
   • Chandni Saxena

   PERSPECTIVE 30 September 2023 Pages: 573 - 584

   

2. Cooperative and structural relationships of the trimeric Spike with infectivity and antibody escape of the strains Delta (B.1.617.2) and Omicron (BA.2, BA.5, and BQ.1)

   • Anacleto Silva de Souza
   • Robson Francisco de Souza
   • Cristiane Rodrigues Guzzo

   PERSPECTIVE 04 October 2023 Pages: 585 - 606

   

3. Conformational energies of reference organic molecules: benchmarking of common efficient computational methods against coupled cluster theory

   • Ioannis Stylianakis
   • Nikolaos Zervos
   • Antonios Kolocouris

   OriginalPaper Open access 19 August 2023 Pages: 607 - 656

   

4. Correction to: Conformational energies of reference organic molecules: benchmarking of common efficient computational methods against coupled cluster theory

   • Ioannis Stylianakis
   • Nikolaos Zervos
   • Antonios Kolocouris

   Correction Open access 29 September 2023 Pages: 657 - 657

5. Computational workflow for discovering small molecular binders for shallow binding sites by integrating molecular dynamics simulation, pharmacophore modeling, and machine learning: STAT3 as case study

   • Nour Jamal Jaradat
   • Mamon Hatmal
   • Mutasem Omar Taha

   OriginalPaper 19 August 2023 Pages: 659 - 678

   

6. Correction to: Computational workflow for discovering small molecular binders for shallow binding sites by integrating molecular dynamics simulation, pharmacophore modeling, and machine learning: STAT3 as case study

   • Nour Jamal Jaradat
   • Mamon Hatmal
   • Mutasem Omar Taha

   Correction 19 October 2023 Pages: 679 - 679

7. Exploring DrugCentral: from molecular structures to clinical effects

   • Liliana Halip
   • Sorin Avram
   • Tudor I. Oprea

   ReviewPaper Open access 14 September 2023 Pages: 681 - 694

   

8. Discovery of novel and potent InhA direct inhibitors by ensemble docking-based virtual screening and biological assays

   • Qianqian Zhang
   • Jianting Han
   • Huanxiang Liu

   OriginalPaper 29 August 2023 Pages: 695 - 706

   

9. Improving the accuracy of the FMO binding affinity prediction of ligand-receptor complexes containing metals

   • R. Paciotti
   • A. Marrone
   • N. Re

   OriginalPaper Open access 25 September 2023 Pages: 707 - 719

   

10. Mur ligase F as a new target for the flavonoids quercitrin, myricetin, and (–)-epicatechin

    • Martina Hrast Rambaher
    • Irena Zdovc
    • Rok Frlan

    OriginalPaper Open access 05 October 2023 Pages: 721 - 733

    

11. MASSA Algorithm: an automated rational sampling of training and test subsets for QSAR modeling

    • Gabriel Corrêa Veríssimo
    • Simone Queiroz Pantaleão
    • Vinícius Gonçalves Maltarollo

    OriginalPaper 07 October 2023 Pages: 735 - 754

    

12. The in silico identification of novel broad-spectrum antidotes for poisoning by organophosphate anticholinesterases

    • Sohaib Habiballah
    • Janice Chambers
    • Brad Reisfeld

    OriginalPaper 05 October 2023 Pages: 755 - 764

    

13. Predicting absolute aqueous solubility by applying a machine learning model for an artificially liquid-state as proxy for the solid-state

    • Sadra Kashef Ol Gheta
    • Anne Bonin
    • Andreas H. Göller

    OriginalPaper 25 October 2023 Pages: 765 - 789

    

14. Artificial intelligence for prediction of biological activities and generation of molecular hits using stereochemical information

    • Tiago O. Pereira
    • Maryam Abbasi
    • Joel P. Arrais

    OriginalPaper Open access 17 October 2023 Pages: 791 - 806