N'-isonicotinoylpicolinohydrazonamide: Synthesis, crystal structure, DFT and ADMET studies, and in silico inhibition properties toward a series of COVID-19 proteins

DFT, ADMET, molecular docking and molecular dynamics studies of pyridoxal

(2023) Nadezhda A. Garkusha et al.   JOURNAL OF THE INDIAN CHEMICAL SOCIETY

Computational Analysis of Molnupiravir

(2022) Artem V. Sharov et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

A readily available structural analogue of integrastatins A and B: Insight into the crystal structure, Hirshfeld surface analysis and computational study

(2022) Larisa E. Alkhimova et al.   TETRAHEDRON

The COVID-19/Tuberculosis Syndemic and Potential Antibody Therapy for TB Based on the Lessons Learnt From the Pandemic

(2022) Sylvia Annabel Dass et al.   Frontiers in Immunology

CB-Dock2: improved protein–ligand blind docking by integrating cavity detection, docking and homologous template fitting

(2022) Yang Liu et al.   NUCLEIC ACIDS RESEARCH

A chiral (1R,2R)-N,N′-bis-(salicylidene)-1,2-diphenyl-1,2-ethanediamine Schiff base dye: synthesis, crystal structure, Hirshfeld surface analysis, computational study, photophysical properties and in silico antifungal activity

(2021) Alexey A. Shiryaev et al.   Journal of the Iranian Chemical Society

CrystalExplorer: a program for Hirshfeld surface analysis, visualization and quantitative analysis of molecular crystals

(2021) Peter R. Spackman et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

AutoDock Vina 1.2.0: New Docking Methods, Expanded Force Field, and Python Bindings

(2021) Jerome Eberhardt et al.   Journal of Chemical Information and Modeling

Favipiravir: insight into the crystal structure, Hirshfeld surface analysis and computational study

(2021) Maria G. Babashkina et al.   Journal of the Iranian Chemical Society

α-Aminophosphonates 4-XC6H4–NH–CH(4-BrC6H4)–P(O)(OiPr)2 (X = H, Br, MeO): Crystal structures, Hirshfeld surface analysis, computational studies and in silico molecular docking with the SARS-CoV-2 proteins

(2021) Larisa E. Alkhimova et al.   TETRAHEDRON

Target-based drug discovery, ADMET profiling and bioactivity studies of antibiotics as potential inhibitors of SARS-CoV-2 main protease (Mpro)

(2021) Misbaudeen Abdul-Hammed et al.   VirusDisease

Naphthalene-based bis-N-salicylidene aniline dyes: Crystal structures, Hirshfeld surface analysis, computational study and molecular docking with the SARS-CoV-2 proteins

(2021) Tatyana M. Burkhanova et al.   Journal of the Iranian Chemical Society

Computational analysis of aspirin

(2021) Larisa E. Alkhimova et al.   JOURNAL OF MOLECULAR STRUCTURE

Isoniazid-resistant tuberculosis: A problem we can no longer ignore

(2020) Giorgia Sulis et al.   PLOS MEDICINE

RCSB Protein Data Bank: Architectural Advances Towards Integrated Searching and Efficient Access to Macromolecular Structure Data from the PDB Archive

(2020) Yana Rose et al.   JOURNAL OF MOLECULAR BIOLOGY

ProTox-II: a webserver for the prediction of toxicity of chemicals

(2018) Priyanka Banerjee et al.   NUCLEIC ACIDS RESEARCH

CrystalExplorer model energies and energy frameworks: extension to metal coordination compounds, organic salts, solvates and open-shell systems

(2017) Campbell F. Mackenzie et al.   IUCrJ

SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules

(2017) Antoine Daina et al.   Scientific Reports

A BOILED-Egg To Predict Gastrointestinal Absorption and Brain Penetration of Small Molecules

(2016) Antoine Daina et al.   ChemMedChem

Anion-induced AgI self-assemblies with electron deficient aromatic ligands: anion–π-system interactions as a driving force for templated coordination networks

(2015) Damir A. Safin et al.   CHEMICAL COMMUNICATIONS

Unprecedented Trinuclear AgIComplex with 2,4,6-Tris(2-pyrimidyl)-1,3,5-triazine as an Efficient Catalyst for the Aziridination of Olefins

(2015) Damir A. Safin et al.   CHEMISTRY-A EUROPEAN JOURNAL

Elucidating the elusive crystal structure of 2,4,6-tris(2-pyrimidyl)-1,3,5-triazine

(2015) Damir A. Safin et al.   CRYSTENGCOMM

The renaissance of 2,4,6-tris(2-pyrimidyl)-1,3,5-triazine (TPymT) coordination chemistry

(2015) Damir A. Safin et al.   DALTON TRANSACTIONS

Interaction of 2,4,6-tris(2-pyrimidyl)-1,3,5-triazine (TPymT) with CoX2 (X = Cl, Br) in water: trapping of new self-assembled water–chloride/bromide clusters in a [Co(bpca)2]+ host (bpca = bis(2-pyrimidylcarbonyl)amidate anion)

(2015) Damir A. Safin et al.   NEW JOURNAL OF CHEMISTRY

Renaissance of the coordination chemistry of 2,4,6-tris(2-pyrimidyl)-1,3,5-triazine (TPymT). Part II: new insights into the reaction of TPymT with Pb(NO3)2

(2014) Damir A. Safin et al.   CRYSTENGCOMM

The role of ligand efficiency metrics in drug discovery

(2014) Andrew L. Hopkins et al.   NATURE REVIEWS DRUG DISCOVERY

The enrichment ratio of atomic contacts in crystals, an indicator derived from the Hirshfeld surface analysis

(2014) Christian Jelsch et al.   IUCrJ

Renaissance of the coordination chemistry of 2,4,6-tris(2-pyrimidyl)-1,3,5-triazine (TPymT). Part I: First crystal structure of a TPymT complex with a d-metal cation

(2013) Damir A. Safin et al.   CRYSTENGCOMM

Principles of early drug discovery

(2010) JP Hughes et al.   BRITISH JOURNAL OF PHARMACOLOGY

Hirshfeld surface analysis

(2008) Mark A. Spackman et al.   CRYSTENGCOMM

Ligand Binding Efficiency: Trends, Physical Basis, and Implications

(2008) Charles H. Reynolds et al.   JOURNAL OF MEDICINAL CHEMISTRY