HADDOCK3

HADDOCK3: A Modular and Versatile Platform for Integrative Modeling of Biomolecular Complexes.

2026.06.0270

AccFG

AccFG: Accurate Functional Group Extraction and Molecular Structure Comparison.

2026.06.0200

Veterinary DrugBank

Construction of the Veterinary DrugBank and Drug Repurposing.

2026.06.0250

StartPred

Prediction of Human Pathogenic Start Loss Variants Based on Multi-channel Features.

2026.06.0200

DynamiSpectra

DynamiSpectra: A Python Software Package and Web Platform for Molecular Dynamics Data Analysis in Computational Biology.

2026.06.0200

compresstraj

Employing Artificial Neural Networks for Optimal Storage and Facile Sharing of Molecular Dynamics Simulation Trajectories.

2026.06.0200

GATRsite

GATRsite: RNA-Ligand Binding Site Prediction Using Graph Attention Networks and Pretrained RNA Language Models.

2026.06.0220

PB-DELASA

Development and Validation of an Automated DNA-Encoded Library Screening Data Analysis Platform: PB-DEL Autoscreening Analysis (PB-DELASA).

2026.06.0200

PhyCysID

PhyCysID: Plant Cystatin Protein Prediction by an Artificial Intelligence Approach.

2026.06.0200

gmx_ffconv

gmx_ffconv: A Fast, User-Friendly Semi-Automated All-Atom Force Field Converter for GROMACS.

2026.06.0200

DeepMaT

DeepMaT: Prediction of Target Peptide Classification and Cleavage Site by Combining Mamba2 and Multiple Attention Mechanisms.

2026.06.0200

ROSHAMBO2

ROSHAMBO2: Accelerating Molecular Alignment for Large Chemical Libraries with GPU Optimization and Algorithmic Advances.

2026.06.0200

DeepExpDR

DeepExpDR: Drug Response Prediction through Molecular Topological Grouping and Substructure-Aware Expert.

2026.06.0200

Partner-RBR

Partner-RBR: Predicting Multitype RNA-Binding Residues Based on Mutual Learning.

2026.06.0200

FragOPT

FragOPT: An ML-Driven Computational Workflow for Rational Fragments Optimization Toward Lead Compounds.

2026.06.0200

ParametrizANI

ParametrizANI: Fast and Accessible Dihedral Parametrization for Small Molecules.

2026.06.0200

SGcCA

SGcCA: Deciphering Drug-Target Interactions through an End-to-End Model with Spatial and Channel Reconstruction Convolution and Cross-Efficient-Additive Attention.

2026.06.0200

VeGA

VeGA: A Versatile Generative Architecture for Bioactive Molecules across Multiple Therapeutic Targets.

2026.06.0200

MDPath

MDPath: Unraveling Allosteric Communication Paths of Drug Targets through Molecular Dynamics Simulations.

2026.06.0200

D-peptide binder docking and design tools

Targeting SARS-CoV-2 Receptor Binding Domain and Main Protease with D-Peptides.

2026.06.0200

ColabReaction

ColabReaction: Accelerating Transition State Searches with Machine Learning Potentials on Google Colaboratory.

2026.06.0100

MFGNN-DSA

MFGNN-DSA: A Model for Predicting Drug-Side Effect Associations via Multifeature Fusion and Graph Neural Networks.

2026.06.0100

PEAS

PEAS: An Application for Autonomous Precision Conformation Sampling.

2026.06.0100

BioFusionDTI

BioFusionDTI: Assimilating Graph and Sequence Modalities for Generalizable Drug-Target Interaction Prediction.

2026.06.0100

AttMVGraph

AttMVGraph: Attention-Based Multimodal Fusion and Variational Graph Learning for SM-miRNA Association Prediction.

2026.06.0100

AcidProNet

AcidProNet: Acidophilic Protein Classification via DCGAN-GP-Based Data Augmentation and Parameter-Shared Mixture-of-Experts Transformer.

2026.06.0100

MAGIC

MAGIC: A Multimodal Adaptive GRN Inference Constructor.

2026.06.0100

SiteMatcher

SiteMatcher: A Web Server for Structure-Based Drug Design Using Protein-Ligand Interaction Patterns.

2026.06.0100

mTM-align2

Rapid and Accurate Protein Structure Database Search Using Inverse Folding Model and Contrastive Learning.

2026.06.0100

eRMSF

eRMSF: A Python Package for Ensemble-Based RMSF Analysis of Biomolecular Systems.

2026.06.0100

NanoShaper

Patch-Based Ray Tracing in NanoShaper Boosts Molecular Surface Computation.

2026.06.0100

kinCSM-RTK

kinCSM-RTK: Machine Learning-Based Screening of Receptor Tyrosine Kinase Inhibitors in Drug Discovery.

2026.06.0100

pADME

Improved ADME Prediction by Multitask Pretraining on Predicted Data: Insights from the ASAP-Polaris-OpenADMET Blind Challenge.

2026.06.0100

qMol

qMol: A Web Server for Efficient Molecular Queries Using Fragment-Based Reduced Graphs.

2026.06.0100

BGC-MAC and BGC-MAP

BGC-MAC and BGC-MAP: Attention-Based Models for Biosynthetic Gene Cluster Classification and Product Matching.

2026.06.0100

MambaTransDTA

MambaTransDTA: A Hybrid Mamba-Transformer Architecture for Accurate Drug-Target Binding Affinity Prediction.

2026.06.0100

GlySitePred

GlySitePred: Identification of Glycation Modification Sites Based on Deep Feature Fusion and NCR-CC Sampling Technology.

2026.06.0100

pepADMET

pepADMET: A Novel Computational Platform For Systematic ADMET Evaluation of Peptides.

2026.06.0100

FGNNSol

Protein Solubility Prediction Using Fused Graph Convolutional Networks and Improved Attention Networks with AlphaFold3-Derived Features.

2026.06.0100

MFPK

Prediction of Intravenous Pharmacokinetic Parameters across Multiple Species by a Multifidelity Deep Learning Framework.

2026.06.0100