TeM-DTBA: time-efficient drug target binding affinity prediction using multiple modalities with Lasso feature selection Tanya LiyaqatTanvir AhmadChandni Saxena PERSPECTIVE 30 September 2023 Pages: 573 - 584
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 SouzaRobson Francisco de SouzaCristiane Rodrigues Guzzo PERSPECTIVE 04 October 2023 Pages: 585 - 606
Conformational energies of reference organic molecules: benchmarking of common efficient computational methods against coupled cluster theory Ioannis StylianakisNikolaos ZervosAntonios Kolocouris OriginalPaper Open access 19 August 2023 Pages: 607 - 656
Correction to: Conformational energies of reference organic molecules: benchmarking of common efficient computational methods against coupled cluster theory Ioannis StylianakisNikolaos ZervosAntonios Kolocouris Correction Open access 29 September 2023 Pages: 657 - 657
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 JaradatMamon HatmalMutasem Omar Taha OriginalPaper 19 August 2023 Pages: 659 - 678
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 JaradatMamon HatmalMutasem Omar Taha Correction 19 October 2023 Pages: 679 - 679
Exploring DrugCentral: from molecular structures to clinical effects Liliana HalipSorin AvramTudor I. Oprea ReviewPaper Open access 14 September 2023 Pages: 681 - 694
Discovery of novel and potent InhA direct inhibitors by ensemble docking-based virtual screening and biological assays Qianqian ZhangJianting HanHuanxiang Liu OriginalPaper 29 August 2023 Pages: 695 - 706
Improving the accuracy of the FMO binding affinity prediction of ligand-receptor complexes containing metals R. PaciottiA. MarroneN. Re OriginalPaper Open access 25 September 2023 Pages: 707 - 719
Mur ligase F as a new target for the flavonoids quercitrin, myricetin, and (–)-epicatechin Martina Hrast RambaherIrena ZdovcRok Frlan OriginalPaper Open access 05 October 2023 Pages: 721 - 733
MASSA Algorithm: an automated rational sampling of training and test subsets for QSAR modeling Gabriel Corrêa VeríssimoSimone Queiroz PantaleãoVinícius Gonçalves Maltarollo OriginalPaper 07 October 2023 Pages: 735 - 754
The in silico identification of novel broad-spectrum antidotes for poisoning by organophosphate anticholinesterases Sohaib HabiballahJanice ChambersBrad Reisfeld OriginalPaper 05 October 2023 Pages: 755 - 764
Predicting absolute aqueous solubility by applying a machine learning model for an artificially liquid-state as proxy for the solid-state Sadra Kashef Ol GhetaAnne BoninAndreas H. Göller OriginalPaper 25 October 2023 Pages: 765 - 789
Artificial intelligence for prediction of biological activities and generation of molecular hits using stereochemical information Tiago O. PereiraMaryam AbbasiJoel P. Arrais OriginalPaper Open access 17 October 2023 Pages: 791 - 806
