In silico methods and tools for drug discovery
In the past, conventional drug discovery strategies have been successfully employed to
develop new drugs, but the process from lead identification to clinical trials takes more than …
develop new drugs, but the process from lead identification to clinical trials takes more than …
Decision making in structure-based drug discovery: visual inspection of docking results
Molecular docking is a computational method widely used in drug discovery. Due to the
inherent inaccuracies of molecular docking, visual inspection of binding modes is a crucial …
inherent inaccuracies of molecular docking, visual inspection of binding modes is a crucial …
AmberTools
AmberTools | Journal of Chemical Information and Modeling ACS ACS Publications C&EN CAS
Find my institution Log In Journal of Chemical Information and Modeling ACS Publications …
Find my institution Log In Journal of Chemical Information and Modeling ACS Publications …
gmx_MMPBSA: a new tool to perform end-state free energy calculations with GROMACS
MS Valdés-Tresanco… - Journal of chemical …, 2021 - ACS Publications
Molecular mechanics/Poisson–Boltzmann (Generalized-Born) surface area is one of the
most popular methods to estimate binding free energies. This method has been proven to …
most popular methods to estimate binding free energies. This method has been proven to …
Forces are not enough: Benchmark and critical evaluation for machine learning force fields with molecular simulations
Molecular dynamics (MD) simulation techniques are widely used for various natural science
applications. Increasingly, machine learning (ML) force field (FF) models begin to replace ab …
applications. Increasingly, machine learning (ML) force field (FF) models begin to replace ab …
Fast identification of possible drug treatment of coronavirus disease-19 (COVID-19) through computational drug repurposing study
J Wang - Journal of chemical information and modeling, 2020 - ACS Publications
The recent outbreak of novel coronavirus disease-19 (COVID-19) calls for and welcomes
possible treatment strategies using drugs on the market. It is very efficient to apply computer …
possible treatment strategies using drugs on the market. It is very efficient to apply computer …
[HTML][HTML] A fast and high-quality charge model for the next generation general AMBER force field
The General AMBER Force Field (GAFF) has been broadly used by researchers all over the
world to perform in silico simulations and modelings on diverse scientific topics, especially in …
world to perform in silico simulations and modelings on diverse scientific topics, especially in …
Targeting SARS-CoV-2 spike protein of COVID-19 with naturally occurring phytochemicals: an in silico study for drug development
Spike glycoprotein, a class I fusion protein harboring the surface of SARS-CoV-2 (SARS-
CoV-2S), plays a seminal role in the viral infection starting from recognition of the host cell …
CoV-2S), plays a seminal role in the viral infection starting from recognition of the host cell …
Design and synthesis of thiazolidine-2, 4-diones hybrids with 1, 2-dihydroquinolones and 2-oxindoles as potential VEGFR-2 inhibitors: In-vitro anticancer evaluation …
Abstract A thiazolidine-2, 4-dione nucleus was molecularly hybridised with the effective
antitumor moieties; 2-oxo-1, 2-dihydroquinoline and 2-oxoindoline to obtain new hybrids …
antitumor moieties; 2-oxo-1, 2-dihydroquinoline and 2-oxoindoline to obtain new hybrids …
What is the current value of MM/PBSA and MM/GBSA methods in drug discovery?
T Tuccinardi - Expert opinion on drug discovery, 2021 - Taylor & Francis
The computer-aided drug design field is constituted by a wide range of different approaches
that can be roughly classified as either ligand-or receptor-based techniques. In order to …
that can be roughly classified as either ligand-or receptor-based techniques. In order to …