Journal Of Chemical Information And Modeling

Recurrent Neural Network Model for Constructive Peptide Design

Hit Dexter 2.0: Machine-Learning Models for the Prediction of Frequent Hitters

Improved Method of Structure-Based Virtual Screening via Interaction-Energy-Based Learning

Dissecting Machine-Learning Prediction of Molecular Activity: Is an Applicability Domain Needed for Quantitative Structure-Activity Relationship Models Based on Deep Neural Networks?

Enhancing Retrosynthetic Reaction Prediction with Deep Learning Using Multiscale Reaction Classification

Virtual Compound Libraries in Computer-Assisted Drug Discovery

TTClust: A Versatile Molecular Simulation Trajectory Clustering Program with Graphical Summaries

BFEE: A User-Friendly Graphical Interface Facilitating Absolute Binding Free-Energy Calculations

RDChiral: An RDKit Wrapper for Handling Stereochemistry in Retrosynthetic Template Extraction and Application

PACKMOL-Memgen: A Simple-To-Use, Generalized Workflow for Membrane-Protein-Lipid-Bilayer System Building