Mu et al., 2019
| Publication | Publication Date | Title |
|---|---|---|
| Mu et al. | Discovery of human autophagy initiation kinase ULK1 inhibitors by multi-directional in silico screening strategies | |
| Tripathi et al. | Extra precision docking, free energy calculation and molecular dynamics simulation studies of CDK2 inhibitors | |
| Katari et al. | Inhibitor design against JNK1 through e-pharmacophore modeling docking and molecular dynamics simulations | |
| Halder et al. | Molecular docking and dynamics based approach for the identification of kinase inhibitors targeting PI3Kα against non-small cell lung cancer: A computational study | |
| Uniyal et al. | Targeting SARS-CoV-2 main protease: structure based virtual screening, in silico ADMET studies and molecular dynamics simulation for identification of potential inhibitors | |
| Tripathi et al. | Exploring the selectivity of a ligand complex with CDK2/CDK1: a molecular dynamics simulation approach | |
| Wang et al. | Binding selectivity-dependent molecular mechanism of inhibitors towards CDK2 and CDK6 investigated by multiple short molecular dynamics and free energy landscapes | |
| Reddy et al. | Identification of potential HIV-1 integrase strand transfer inhibitors: in silico virtual screening and QM/MM docking studies | |
| Salmas et al. | In silico investigation of PARP-1 catalytic domains in holo and apo states for the design of high-affinity PARP-1 inhibitors | |
| Ahamad et al. | Identification of novel tau-tubulin kinase 2 inhibitors using computational approaches | |
| Sahin | Investigation of novel indole-based HIV-1 protease inhibitors using virtual screening and text mining | |
| Liu et al. | RETRACTED: Exploring the effect of inhibitor AKB‐9778 on VE‐PTP by molecular docking and molecular dynamics simulation | |
| Nazar et al. | Deciphering the inhibition mechanism of under trial Hsp90 inhibitors and their analogues: a comparative molecular dynamics simulation | |
| Muralidharan et al. | Virtual screening based on pharmacophoric features of known calpain inhibitors to identify potent inhibitors of calpain | |
| Nayak et al. | An in silico pharmacological approach toward the discovery of potent inhibitors to combat drug resistance HIV‐1 protease variants | |
| Bhat et al. | In silico screening and binding characterization of small molecules toward a G-quadruplex structure formed in the promoter region of c-MYC oncogene | |
| Kumar et al. | In-silico design, pharmacophore-based screening, and molecular docking studies reveal that benzimidazole-1, 2, 3-triazole hybrids as novel EGFR inhibitors targeting lung cancer | |
| Wang et al. | Identification of the structural features of quinazoline derivatives as EGFR inhibitors using 3D-QSAR modeling, molecular docking, molecular dynamics simulations and free energy calculations | |
| Harikrishna et al. | Identification of novel human nicotinamide N-methyltransferase inhibitors: a structure-based pharmacophore modeling and molecular dynamics approach | |
| Liu et al. | In silico studies on potential TNKS inhibitors: a combination of pharmacophore and 3D-QSAR modelling, virtual screening, molecular docking and molecular dynamics | |
| Murali et al. | Targeting the autophagy specific lipid kinase VPS34 for cancer treatment: an integrative repurposing strategy | |
| Singh et al. | Uncovering potential CDK9 inhibitors from natural compound databases through docking-based virtual screening and MD simulations | |
| Shi et al. | Discovery of novel human epidermal growth factor receptor-2 inhibitors by structure-based virtual screening | |
| Zhang et al. | Discovery of novel Akt1 inhibitors by an ensemble-based virtual screening method, molecular dynamics simulation, and in vitro biological activity testing | |
| Lu et al. | Molecular-docking-guided 3D-QSAR studies of substituted isoquinoline-1, 3-(2 H, 4 H)-diones as cyclin-dependent kinase 4 (CDK4) inhibitors |