Discovery of Crystallizable Organic Semiconductors with Machine Learning
Crystalline organic semiconductors are known to have improved charge carrier mobility and
exciton diffusion length in comparison to their amorphous counterparts. Certain organic …
exciton diffusion length in comparison to their amorphous counterparts. Certain organic …
CACHE Challenge# 1: targeting the WDR domain of LRRK2, a Parkinson's Disease associated protein
The CACHE challenges are a series of prospective benchmarking exercises to evaluate
progress in the field of computational hit-finding. Here we report the results of the inaugural …
progress in the field of computational hit-finding. Here we report the results of the inaugural …
Combined Usage of Ligand-and Structure-based Virtual Screening in the Artificial Intelligence Era
J Dai, Z Zhou, Y Zhao, F Kong, Z Zhai, Z Zhu… - European Journal of …, 2024 - Elsevier
Drug design has always been pursuing techniques with time-and cost-benefits. Virtual
screening, generally classified as ligand-based (LBVS) and structure-based (SBVS) …
screening, generally classified as ligand-based (LBVS) and structure-based (SBVS) …
CACHE Challenge# 1: Docking with GNINA Is All You Need
We describe our winning submission to the first Critical Assessment of Computational Hit-
Finding Experiments (CACHE) challenge. In this challenge, 23 participants employed a …
Finding Experiments (CACHE) challenge. In this challenge, 23 participants employed a …
Active Learning to Select the Most Suitable Reagents and One-Step Organic Chemistry Reactions for Prioritizing Target-Specific Hits from Ultralarge Chemical Spaces
Designing chemically novel and synthesizable ligands from the largest possible chemical
space is a major issue in modern drug discovery to identify early hits that are easily …
space is a major issue in modern drug discovery to identify early hits that are easily …
Characterization of novel small molecule inhibitors of estrogen receptor-activation function 2 (ER-AF2)
Up to 40% of patients with estrogen receptor (ER)-positive breast cancer will develop
resistance against the majority of current ER-directed therapies. Resistance can arise …
resistance against the majority of current ER-directed therapies. Resistance can arise …
An Automated On-The-Fly Optimization of Resource Allocation for High-Throughput Protein-Ligand Binding Free Energy Simulations
SB Koby, E Gutkin, S Patel, M Kurnikova - 2024 - chemrxiv.org
Molecular dynamics simulations to compute protein to small molecule binding free energies
are becoming a valuable tool in the early stages of drug discovery. However, their cost and …
are becoming a valuable tool in the early stages of drug discovery. However, their cost and …
Active Learning Guided Hit Optimization for the Leucine-Rich Repeat Kinase 2 WDR Domain Based on In Silico Ligand Binding Affinities
The leucine-rich repeat kinase 2 (LRRK2) is the most mutated gene in familial Parkinson's
disease, whose mutations lead to pathogenic hallmarks of the disease. The LRRK2 WDR …
disease, whose mutations lead to pathogenic hallmarks of the disease. The LRRK2 WDR …
Computing Ligand Binding Free Energy in a Large Flexible Pocket of a Large Protein
Protein-ligand standard binding free energy (SBFE) calculations based on molecular
dynamics simulations have recently emerged as an efficient tool for computer-aided drug …
dynamics simulations have recently emerged as an efficient tool for computer-aided drug …
[PDF][PDF] Computational Approaches in Drug Design
E Gutkin - 2024 - kilthub.cmu.edu
Drug design is a complex multistage process of finding novel compounds for treatment of a
certain disease based on the knowledge of a biological target. Due to high failure rates …
certain disease based on the knowledge of a biological target. Due to high failure rates …