SCI时时刷

search
User-centric design of a 3D search interface for protein-ligand complexes
User-centric design of a 3D search interface for protein-ligand complexes
In this work, we present the frontend of GeoMine and showcase its application, focusing on the new features of its latest ...
Reactivities of acrylamide warheads toward cysteine targets: a QM/ML approach to covalent inhibitor design
Reactivities of acrylamide warheads toward cysteine targets: a QM/ML approach to covalent inhibitor design
Covalent inhibition offers many advantages over non-covalent inhibition, but covalent warhead reactivity must be carefully...
De novo drug design as GPT language modeling: large chemistry models with supervised and reinforcement learning
De novo drug design as GPT language modeling: large chemistry models with supervised and reinforcement learning
In recent years, generative machine learning algorithms have been successful in designing innovative drug-like molecules. ...
From UK-2A to florylpicoxamid: Active learning to identify a mimic of a macrocyclic natural product
From UK-2A to florylpicoxamid: Active learning to identify a mimic of a macrocyclic natural product
Scaffold replacement as part of an optimization process that requires maintenance of potency, desirable biodistribution, m...
On the relevance of query definition in the performance of 3D ligand-based virtual screening
On the relevance of query definition in the performance of 3D ligand-based virtual screening
Ligand-based virtual screening (LBVS) methods are widely used to explore the vast chemical space in the search of novel co...
Computational peptide discovery with a genetic programming approach
Computational peptide discovery with a genetic programming approach
The development of peptides for therapeutic targets or biomarkers for disease diagnosis is a challenging task in protein e...
Benchmarking ANI potentials as a rescoring function and screening FDA drugs for SARS-CoV-2 Mpro
Benchmarking ANI potentials as a rescoring function and screening FDA drugs for SARS-CoV-2 Mpro
Here, we introduce the use of ANI-ML potentials as a rescoring function in the host–guest interaction in molecular d...
SpaceGrow: efficient shape-based virtual screening of billion-sized combinatorial fragment spaces
SpaceGrow: efficient shape-based virtual screening of billion-sized combinatorial fragment spaces
The growing size of make-on-demand chemical libraries is posing new challenges to cheminformatics. These ultra-large chemi...
Molecular dynamics simulations as a guide for modulating small molecule aggregation
Molecular dynamics simulations as a guide for modulating small molecule aggregation
Small colloidally aggregating molecules (SCAMs) can be problematic for biological assays in drug discovery campaigns. Howe...
Molecule auto-correction to facilitate molecular design
Molecule auto-correction to facilitate molecular design
Ensuring that computationally designed molecules are chemically reasonable is at best cumbersome. We present a molecule co...
Rethinking the applicability domain analysis in QSAR models
Rethinking the applicability domain analysis in QSAR models
Notwithstanding the wide adoption of the OECD principles (or best practices) for QSAR modeling, disparities between in sil...
A deep neural network: mechanistic hybrid model to predict pharmacokinetics in rat
A deep neural network: mechanistic hybrid model to predict pharmacokinetics in rat
An important aspect in the development of small molecules as drugs or agrochemicals is their systemic availability after i...
Molecular dynamics study on micelle-small molecule interactions: developing a strategy for an extensive comparison
Molecular dynamics study on micelle-small molecule interactions: developing a strategy for an extensive comparison
Theoretical predictions of the solubilizing capacity of micelles and vesicles present in intestinal fluid are important fo...
QM assisted ML for 19F NMR chemical shift prediction
QM assisted ML for 19F NMR chemical shift prediction
Ligand-observed 19F NMR detection is an efficient method for screening libraries of fluorinated molecules in fragment-base...
Open-ComBind: harnessing unlabeled data for improved binding pose prediction
Open-ComBind: harnessing unlabeled data for improved binding pose prediction
Determination of the bound pose of a ligand is a critical first step in many in silico drug discovery tasks. Molecular doc...
Correction: Exploring DrugCentral: from molecular structures to clinical effects
Correction: Exploring DrugCentral: from molecular structures to clinical effects
Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, whi...
Binding of small molecule inhibitors to RNA polymerase-Spt5 complex impacts RNA and DNA stability
Binding of small molecule inhibitors to RNA polymerase-Spt5 complex impacts RNA and DNA stability
Spt5 is an elongation factor that associates with RNA polymerase II (Pol II) during transcription and has important functi...
Mur ligase F as a new target for the flavonoids quercitrin, myricetin, and (–)-epicatechin
Mur ligase F as a new target for the flavonoids quercitrin, myricetin, and (–)-epicatechin
MurC, D, E, and F are ATP-dependent ligases involved in the stepwise assembly of the tetrapeptide stem of forming peptidog...
The in silico identification of novel broad-spectrum antidotes for poisoning by organophosphate anticholinesterases
The in silico identification of novel broad-spectrum antidotes for poisoning by organophosphate anticholinesterases
Owing to their potential to cause serious adverse health effects, significant efforts have been made to develop antidotes ...
MASSA Algorithm: an automated rational sampling of training and test subsets for QSAR modeling
MASSA Algorithm: an automated rational sampling of training and test subsets for QSAR modeling
QSAR models capable of predicting biological, toxicity, and pharmacokinetic properties were widely used to search lead bio...