Protein–ligand docking in the machine-learning era
Molecular docking plays a significant role in early-stage drug discovery, from structure-
based virtual screening (VS) to hit-to-lead optimization, and its capability and predictive …
based virtual screening (VS) to hit-to-lead optimization, and its capability and predictive …
DeepSynergy: predicting anti-cancer drug synergy with Deep Learning
Motivation While drug combination therapies are a well-established concept in cancer
treatment, identifying novel synergistic combinations is challenging due to the size of …
treatment, identifying novel synergistic combinations is challenging due to the size of …
Identification of SARS-CoV-2 Cell Entry Inhibitors by Drug Repurposing Using in silico Structure-Based Virtual Screening Approach
The rapidly spreading, highly contagious and pathogenic SARS-coronavirus 2 (SARS-CoV-
2) associated Coronavirus Disease 2019 (COVID-19) has been declared as a pandemic by …
2) associated Coronavirus Disease 2019 (COVID-19) has been declared as a pandemic by …
An overview on applications of SwissADME web tool in the design and development of anticancer, antitubercular and antimicrobial agents: A medicinal chemist's …
B Bakchi, AD Krishna, E Sreecharan… - Journal of Molecular …, 2022 - Elsevier
Recently, in silico techniques have gained tremendous popularity in the field of small
molecule drug discovery. The computational jobs include not only hit generation, lead …
molecule drug discovery. The computational jobs include not only hit generation, lead …
DFT studies on vibrational and electronic spectra, HOMO–LUMO, MEP, HOMA, NBO and molecular docking analysis of benzyl-3-N-(2, 4, 5 …
Abstract Benzyl-3-N-(2, 4, 5-trimethoxyphenylmethylene) hydrazinecarbodithioate
(compound 1) is a bidentate and nitrogen-sulfur containing Schiff base, which has been …
(compound 1) is a bidentate and nitrogen-sulfur containing Schiff base, which has been …
Combustion chemistry in the twenty-first century: Developing theory-informed chemical kinetics models
Over the last 20 to 25 years theoretical chemistry (particularly theoretical chemical kinetics)
has played an increasingly important role in developing chemical kinetics models for …
has played an increasingly important role in developing chemical kinetics models for …
The NORMAN Suspect List Exchange (NORMAN-SLE): facilitating European and worldwide collaboration on suspect screening in high resolution mass spectrometry
H Mohammed Taha, R Aalizadeh, N Alygizakis… - Environmental Sciences …, 2022 - Springer
Abstract Background The NORMAN Association (https://www. norman-network. com/)
initiated the NORMAN Suspect List Exchange (NORMAN-SLE; https://www. norman …
initiated the NORMAN Suspect List Exchange (NORMAN-SLE; https://www. norman …
Low carbon footprint recycling of post‐consumer PET plastic with a metagenomic polyester hydrolase
C Sonnendecker, J Oeser, PK Richter, P Hille… - …, 2022 - Wiley Online Library
Earth is flooded with plastics and the need for sustainable recycling strategies for polymers
has become increasingly urgent. Enzyme‐based hydrolysis of post‐consumer plastic is an …
has become increasingly urgent. Enzyme‐based hydrolysis of post‐consumer plastic is an …
Atomsk: A tool for manipulating and converting atomic data files
P Hirel - Computer Physics Communications, 2015 - Elsevier
We present a libre, Open Source command-line program named Atomsk, that aims at
creating and manipulating atomic systems for the purposes of ab initio calculations, classical …
creating and manipulating atomic systems for the purposes of ab initio calculations, classical …
Small-molecule library screening by docking with PyRx
S Dallakyan, AJ Olson - Chemical biology: methods and protocols, 2015 - Springer
Virtual molecular screening is used to dock small-molecule libraries to a macromolecule in
order to find lead compounds with desired biological function. This in silico method is well …
order to find lead compounds with desired biological function. This in silico method is well …